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CHEMBLOCK-ZINC00051529

 MMsINC code: MMs00489290
Type: Neutral
Formula: C15H16ClNO3
SMILES:   Clc1ccc(cc1)CNC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C15H16ClNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h1-2,5-8,12-13H,3-4,9H2,(H,17,18)(H,19,20)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.75 g/mol  logS: -2.1926  SlogP: 2.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708914  Sterimol/B1: 2.79109  Sterimol/B2: 3.78717  Sterimol/B3: 4.22083
  Sterimol/B4: 5.97125  Sterimol/L: 15.7312 
 
 Surface and Volume Properties
  Accessible surface: 518.41  Positive charged surface: 289.398  Negative charged surface: 229.012  Volume: 268.25
  Hydrophobic surface: 378.189  Hydrophilic surface: 140.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00489291
CHEMBLOCK-ZINC00051529