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CHEMDIV-ZINC03660167

 MMsINC code: MMs00915626
Type: Neutral
Formula: C27H37NO4
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(N(CC)CC)cc1)(C)
C
InChI:   InChI=1/C27H37NO4/c1-7-28(8-2)18-11-9-17(10-12-18)23(24-19(29)13-26(3,4)14-20(24)30)25-21(31)15-27(5,6)16-22(25)32/h9-12,23-24,31H,7-8,13-16H2,1-6H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.596 g/mol  logS: -5.1061  SlogP: 5.392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126977  Sterimol/B1: 3.07463  Sterimol/B2: 5.02928  Sterimol/B3: 6.46768
  Sterimol/B4: 6.95145  Sterimol/L: 15.2921 
 
 Surface and Volume Properties
  Accessible surface: 696.419  Positive charged surface: 458.267  Negative charged surface: 238.151  Volume: 447.875
  Hydrophobic surface: 486.317  Hydrophilic surface: 210.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00915628
CHEMDIV-ZINC03660167


MMs00915627
CHEMDIV-ZINC03660167