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NCID-ZINC01710286

 MMsINC code: MMs02337463
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N)CC(=C(C)C)CCCC
InChI:   InChI=1/C10H19NO/c1-4-5-6-9(8(2)3)7-10(11)12/h4-7H2,1-3H3,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -3.09756  SlogP: 2.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121214  Sterimol/B1: 2.60907  Sterimol/B2: 3.85012  Sterimol/B3: 3.91447
  Sterimol/B4: 5.36808  Sterimol/L: 11.7937 
 
 Surface and Volume Properties
  Accessible surface: 416.333  Positive charged surface: 302.884  Negative charged surface: 113.449  Volume: 194.125
  Hydrophobic surface: 289.256  Hydrophilic surface: 127.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.