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CHEMBRIDGE-ZINC00475056

 MMsINC code: MMs00628733
Type: Neutral
Formula: C13H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC1CCCC1
InChI:   InChI=1/C13H19NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h3-4,9-11H,1-2,5-8H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=19.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -0.64633  SlogP: 1.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125151  Sterimol/B1: 3.4313  Sterimol/B2: 3.46941  Sterimol/B3: 3.68198
  Sterimol/B4: 6.3321  Sterimol/L: 11.828 
 
 Surface and Volume Properties
  Accessible surface: 450.951  Positive charged surface: 336.753  Negative charged surface: 114.198  Volume: 233.625
  Hydrophobic surface: 335.807  Hydrophilic surface: 115.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00628734
CHEMBRIDGE-ZINC00475056