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PUBCHEM-ZINC02041784

 MMsINC code: MMs02863259
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(C(=O)N(CC)CC)C)C(=O)C
InChI:   InChI=1/C9H17NO3/c1-5-10(6-2)9(12)7(3)13-8(4)11/h7H,5-6H2,1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.05428  SlogP: 0.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160181  Sterimol/B1: 2.23972  Sterimol/B2: 3.34213  Sterimol/B3: 3.64307
  Sterimol/B4: 6.39836  Sterimol/L: 12.4622 
 
 Surface and Volume Properties
  Accessible surface: 415.258  Positive charged surface: 273.173  Negative charged surface: 142.086  Volume: 193.25
  Hydrophobic surface: 284.792  Hydrophilic surface: 130.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.