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NCID-ZINC01733480

 MMsINC code: MMs02355934
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1C(CCC1C)C)CCCCCC
InChI:   InChI=1/C13H25NO/c1-4-5-6-7-8-13(15)14-11(2)9-10-12(14)3/h11-12H,4-10H2,1-3H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.13393  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421436  Sterimol/B1: 2.89442  Sterimol/B2: 3.19617  Sterimol/B3: 4.13147
  Sterimol/B4: 4.98389  Sterimol/L: 15.8461 
 
 Surface and Volume Properties
  Accessible surface: 487.689  Positive charged surface: 382.547  Negative charged surface: 105.142  Volume: 244.5
  Hydrophobic surface: 404.674  Hydrophilic surface: 83.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.