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OAKWOOD-ZINC04298865

 MMsINC code: MMs02552429
Type: Neutral
Formula: C10H12ClNO2
SMILES:   Clc1cc(ccc1)C(N)CC(OC)=O
InChI:   InChI=1/C10H12ClNO2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.664 g/mol  logS: -2.07418  SlogP: 1.9984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878227  Sterimol/B1: 2.70602  Sterimol/B2: 3.64023  Sterimol/B3: 4.11208
  Sterimol/B4: 4.5738  Sterimol/L: 13.4688 
 
 Surface and Volume Properties
  Accessible surface: 421.968  Positive charged surface: 254.166  Negative charged surface: 167.801  Volume: 197.875
  Hydrophobic surface: 335.244  Hydrophilic surface: 86.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02552430
OAKWOOD-ZINC04298865