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PUBCHEM-ZINC03676942

 MMsINC code: MMs03039075
Type: Neutral
Formula: C11H14ClNO3
SMILES:   Clc1cc(C(N)C(O)=O)c(OCC)c(c1)C
InChI:   InChI=1/C11H14ClNO3/c1-3-16-10-6(2)4-7(12)5-8(10)9(13)11(14)15/h4-5,9H,3,13H2,1-2H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.69 g/mol  logS: -2.31799  SlogP: 2.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204761  Sterimol/B1: 2.34852  Sterimol/B2: 2.66476  Sterimol/B3: 4.41688
  Sterimol/B4: 7.54416  Sterimol/L: 10.1501 
 
 Surface and Volume Properties
  Accessible surface: 442.729  Positive charged surface: 244.159  Negative charged surface: 198.571  Volume: 223.125
  Hydrophobic surface: 284.481  Hydrophilic surface: 158.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03039076
PUBCHEM-ZINC03676942