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NCID-ZINC04792099

 MMsINC code: MMs02406448
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(N)CC1CCCC1C
InChI:   InChI=1/C9H17NO2/c1-6-3-2-4-7(6)5-8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -2.28078  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18158  Sterimol/B1: 2.06305  Sterimol/B2: 2.96256  Sterimol/B3: 3.82401
  Sterimol/B4: 5.9596  Sterimol/L: 10.8479 
 
 Surface and Volume Properties
  Accessible surface: 380.468  Positive charged surface: 279.749  Negative charged surface: 100.719  Volume: 180
  Hydrophobic surface: 218.769  Hydrophilic surface: 161.699
 
 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.