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CHEMDIV-ZINC03660167

 MMsINC code: MMs00915627
Type: Tautomer
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.873 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: 0.168635  Sterimol/B1: 2.38656  Sterimol/B2: 4.14637  Sterimol/B3: 6.57837
  Sterimol/B4: 9.20355  Sterimol/L: 15.3167 
 
 Surface and Volume Properties
  Accessible surface: 698.722  Positive charged surface: 465.216  Negative charged surface: 233.506  Volume: 445.125
  Hydrophobic surface: 487.137  Hydrophilic surface: 211.585
 
 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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Parent related molecule:


MMs00915626
CHEMDIV-ZINC03660167