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CHEMBRIDGE-ZINC04988124

 MMsINC code: MMs00820605
Type: Neutral
Formula: C15H20ClNO3
SMILES:   Clc1cc(CN2CCCCC2C(OCC)=O)c(O)cc1
InChI:   InChI=1/C15H20ClNO3/c1-2-20-15(19)13-5-3-4-8-17(13)10-11-9-12(16)6-7-14(11)18/h6-7,9,13,18H,2-5,8,10H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.782 g/mol  logS: -3.1182  SlogP: 3.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120784  Sterimol/B1: 2.39437  Sterimol/B2: 3.24585  Sterimol/B3: 4.1526
  Sterimol/B4: 7.44739  Sterimol/L: 15.0687 
 
 Surface and Volume Properties
  Accessible surface: 536  Positive charged surface: 349.986  Negative charged surface: 186.014  Volume: 282.375
  Hydrophobic surface: 458.29  Hydrophilic surface: 77.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00820606
CHEMBRIDGE-ZINC04988124