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PUBCHEM-ZINC04203170

 MMsINC code: MMs03099463
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NC(CC1CC)C(OCC)=O
InChI:   InChI=1/C9H15NO3/c1-3-6-5-7(10-8(6)11)9(12)13-4-2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.44801  SlogP: 0.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908112  Sterimol/B1: 2.36681  Sterimol/B2: 2.6539  Sterimol/B3: 4.16358
  Sterimol/B4: 4.84335  Sterimol/L: 13.547 
 
 Surface and Volume Properties
  Accessible surface: 404.195  Positive charged surface: 291.309  Negative charged surface: 112.887  Volume: 181.875
  Hydrophobic surface: 260.858  Hydrophilic surface: 143.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.