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CHEMBRIDGE-ZINC02513501

 MMsINC code: MMs00712108
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NC1CCCC1
InChI:   InChI=1/C14H19NO3/c16-13(15-10-3-1-2-4-10)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,1-4,7H2,(H,15,16)(H,17,18)/t8-,9+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=66.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -1.05951  SlogP: 1.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1119  Sterimol/B1: 2.97586  Sterimol/B2: 3.54933  Sterimol/B3: 3.63411
  Sterimol/B4: 5.39168  Sterimol/L: 12.9154 
 
 Surface and Volume Properties
  Accessible surface: 445.83  Positive charged surface: 338.733  Negative charged surface: 107.096  Volume: 242.625
  Hydrophobic surface: 347.536  Hydrophilic surface: 98.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00712109
CHEMBRIDGE-ZINC02513501