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NCID-ZINC01622068

 MMsINC code: MMs02269882
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(C(CCC)C)CC
InChI:   InChI=1/C9H19NO/c1-4-6-7(3)8(5-2)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11)/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 1.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147268  Sterimol/B1: 2.97815  Sterimol/B2: 3.27714  Sterimol/B3: 3.88117
  Sterimol/B4: 4.48777  Sterimol/L: 10.976 
 
 Surface and Volume Properties
  Accessible surface: 375.794  Positive charged surface: 269.56  Negative charged surface: 106.234  Volume: 179.25
  Hydrophobic surface: 232.253  Hydrophilic surface: 143.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.