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PUBCHEM-ZINC06046731

 MMsINC code: MMs03512982
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)CNC(=O)C(C)(C)C)CC
InChI:   InChI=1/C9H17NO3/c1-5-13-7(11)6-10-8(12)9(2,3)4/h5-6H2,1-4H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.11116  SlogP: 0.7118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659543  Sterimol/B1: 3.27388  Sterimol/B2: 3.52623  Sterimol/B3: 3.62392
  Sterimol/B4: 3.62439  Sterimol/L: 14.4654 
 
 Surface and Volume Properties
  Accessible surface: 430.411  Positive charged surface: 303.272  Negative charged surface: 127.139  Volume: 194
  Hydrophobic surface: 277.266  Hydrophilic surface: 153.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.