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CHEMBLOCK-ZINC04689329

 MMsINC code: MMs00569312
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C1CCCC1)c1ccc(cc1)C(NC(=O)Nc1ccccc1)CC(O)=O
InChI:   InChI=1/C21H24N2O4/c24-20(25)14-19(23-21(26)22-16-6-2-1-3-7-16)15-10-12-18(13-11-15)27-17-8-4-5-9-17/h1-3,6-7,10-13,17,19H,4-5,8-9,14H2,(H,24,25)(H2,22,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.08015  SlogP: 4.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587064  Sterimol/B1: 2.44982  Sterimol/B2: 3.14964  Sterimol/B3: 4.58144
  Sterimol/B4: 11.2189  Sterimol/L: 18.1564 
 
 Surface and Volume Properties
  Accessible surface: 665.078  Positive charged surface: 430.98  Negative charged surface: 234.098  Volume: 355.875
  Hydrophobic surface: 524.351  Hydrophilic surface: 140.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569313
CHEMBLOCK-ZINC04689329