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PUBCHEM-ZINC06023207

MMsINC code: MMs03498480

Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(NC(=O)C)CCC(C)C
InChI:   InChI=1/C9H17NO3/c1-6(2)4-5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.84095  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815051  Sterimol/B1: 2.33442  Sterimol/B2: 2.98368  Sterimol/B3: 3.22304
  Sterimol/B4: 7.16299  Sterimol/L: 11.7466 
 
 Surface and Volume Properties
  Accessible surface: 415.406  Positive charged surface: 274.814  Negative charged surface: 140.592  Volume: 191.25
  Hydrophobic surface: 242.578  Hydrophilic surface: 172.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03498481
PUBCHEM-ZINC06023207