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PUBCHEM-ZINC02529374

 MMsINC code: MMs02894004
Type: Neutral
Formula: C16H22ClNO3
SMILES:   Clc1cc(ccc1)CC1(OC(OCC)=O)CCN(CC1)C
InChI:   InChI=1/C16H22ClNO3/c1-3-20-15(19)21-16(7-9-18(2)10-8-16)12-13-5-4-6-14(17)11-13/h4-6,11H,3,7-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.809 g/mol  logS: -3.41667  SlogP: 3.51997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191294  Sterimol/B1: 2.39477  Sterimol/B2: 2.42756  Sterimol/B3: 4.49172
  Sterimol/B4: 11.011  Sterimol/L: 13.8042 
 
 Surface and Volume Properties
  Accessible surface: 547.267  Positive charged surface: 364.28  Negative charged surface: 182.987  Volume: 301.375
  Hydrophobic surface: 499.75  Hydrophilic surface: 47.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02894005
PUBCHEM-ZINC02529374