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PUBCHEM-ZINC06185672

 MMsINC code: MMs03586676
Type: Neutral
Formula: C9H15NO3
SMILES:   O1CCCC1CN1CCC1C(O)=O
InChI:   InChI=1/C9H15NO3/c11-9(12)8-3-4-10(8)6-7-2-1-5-13-7/h7-8H,1-6H2,(H,11,12)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.5299  SlogP: 0.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971828  Sterimol/B1: 2.82826  Sterimol/B2: 3.36125  Sterimol/B3: 3.42917
  Sterimol/B4: 4.06745  Sterimol/L: 12.2728 
 
 Surface and Volume Properties
  Accessible surface: 396.806  Positive charged surface: 225.949  Negative charged surface: 73.1483  Volume: 182.125
  Hydrophobic surface: 285.962  Hydrophilic surface: 110.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.