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CHEMDIV-ZINC04862818

 MMsINC code: MMs00958723
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1NC(CCC1)C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)8-6-4-5-7(2)10-8/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.17422  SlogP: 1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112402  Sterimol/B1: 2.43014  Sterimol/B2: 3.93312  Sterimol/B3: 3.96069
  Sterimol/B4: 4.18529  Sterimol/L: 12.5694 
 
 Surface and Volume Properties
  Accessible surface: 391.28  Positive charged surface: 297.594  Negative charged surface: 93.686  Volume: 180.75
  Hydrophobic surface: 296.728  Hydrophilic surface: 94.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00958724
CHEMDIV-ZINC04862818