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CHEMBLOCK-ZINC03628934

 MMsINC code: MMs00539210
Type: Neutral
Formula: C18H18ClNO3
SMILES:   Clc1ccc(cc1)C(NC(=O)CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C18H18ClNO3/c19-15-9-7-14(8-10-15)16(12-18(22)23)20-17(21)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11-12H2,(H,20,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.799 g/mol  logS: -3.85435  SlogP: 3.70027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718506  Sterimol/B1: 3.0039  Sterimol/B2: 4.01275  Sterimol/B3: 5.91197
  Sterimol/B4: 7.01751  Sterimol/L: 16.1692 
 
 Surface and Volume Properties
  Accessible surface: 596.708  Positive charged surface: 316.964  Negative charged surface: 279.744  Volume: 310.5
  Hydrophobic surface: 476.669  Hydrophilic surface: 120.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00539211
CHEMBLOCK-ZINC03628934