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PUBCHEM-ZINC02735111

 MMsINC code: MMs02913282
Type: Neutral
Formula: C10H19NO3
SMILES:   O1C(CN(CC1C)C(=O)COCC)C
InChI:   InChI=1/C10H19NO3/c1-4-13-7-10(12)11-5-8(2)14-9(3)6-11/h8-9H,4-7H2,1-3H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -1.07287  SlogP: 0.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555477  Sterimol/B1: 2.65998  Sterimol/B2: 3.38942  Sterimol/B3: 3.78102
  Sterimol/B4: 5.48755  Sterimol/L: 14.1058 
 
 Surface and Volume Properties
  Accessible surface: 447.659  Positive charged surface: 344.947  Negative charged surface: 102.712  Volume: 209
  Hydrophobic surface: 330.012  Hydrophilic surface: 117.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.