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NCID-ZINC05464002

 MMsINC code: MMs02464606
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C)C1CCCCC1C(N)C(O)=O
InChI:   InChI=1/C9H17NO3/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.76608  SlogP: 0.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347387  Sterimol/B1: 2.96833  Sterimol/B2: 3.01854  Sterimol/B3: 4.1472
  Sterimol/B4: 5.98549  Sterimol/L: 9.31722 
 
 Surface and Volume Properties
  Accessible surface: 373.502  Positive charged surface: 295.59  Negative charged surface: 77.9112  Volume: 183.75
  Hydrophobic surface: 242.603  Hydrophilic surface: 130.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.