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NCID-ZINC05385422

 MMsINC code: MMs02457376
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1CCCCC1C(=O)NO
InChI:   InChI=1/C7H13NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h5-6,9,11H,1-4H2,(H,8,10)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.4958  SlogP: 0.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11534  Sterimol/B1: 2.45671  Sterimol/B2: 2.72307  Sterimol/B3: 3.04472
  Sterimol/B4: 6.11054  Sterimol/L: 10.9909 
 
 Surface and Volume Properties
  Accessible surface: 339.14  Positive charged surface: 241.049  Negative charged surface: 98.0911  Volume: 150.625
  Hydrophobic surface: 181.24  Hydrophilic surface: 157.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.