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NCID-ZINC04683408

 MMsINC code: MMs02393021
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1NC(C)C(C1)C
InChI:   InChI=1/C7H13NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-6,8H,3H2,1-2H3,(H,9,10)/t4-,5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.43468  SlogP: 0.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188758  Sterimol/B1: 2.44095  Sterimol/B2: 2.57118  Sterimol/B3: 3.59098
  Sterimol/B4: 5.16207  Sterimol/L: 10.082 
 
 Surface and Volume Properties
  Accessible surface: 327.432  Positive charged surface: 225.565  Negative charged surface: 101.868  Volume: 144.125
  Hydrophobic surface: 172.555  Hydrophilic surface: 154.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.