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PUBCHEM-ZINC04681695

 MMsINC code: MMs03155377
Type: Neutral
Formula: C13H16ClNO3
SMILES:   Clc1ccc(cc1)CCNC(=O)CCCC(O)=O
InChI:   InChI=1/C13H16ClNO3/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.728 g/mol  logS: -2.28822  SlogP: 2.25357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474615  Sterimol/B1: 2.42212  Sterimol/B2: 3.12278  Sterimol/B3: 3.77003
  Sterimol/B4: 4.82562  Sterimol/L: 19.1113 
 
 Surface and Volume Properties
  Accessible surface: 523.215  Positive charged surface: 302.287  Negative charged surface: 220.928  Volume: 252
  Hydrophobic surface: 375.536  Hydrophilic surface: 147.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03155378
PUBCHEM-ZINC04681695