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APOLLO-ZINC00158357

 MMsINC code: MMs00044861
Type: Neutral
Formula: C10H14ClNO
SMILES:   ClCC(O)CNCc1ccccc1
InChI:   InChI=1/C10H14ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.681 g/mol  logS: -1.68812  SlogP: 1.6423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739039  Sterimol/B1: 2.943  Sterimol/B2: 3.56391  Sterimol/B3: 3.83469
  Sterimol/B4: 3.87129  Sterimol/L: 14.4107 
 
 Surface and Volume Properties
  Accessible surface: 430.313  Positive charged surface: 248.441  Negative charged surface: 181.873  Volume: 199.25
  Hydrophobic surface: 303.073  Hydrophilic surface: 127.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00044862
APOLLO-ZINC00158357