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NCID-ZINC01666592

 MMsINC code: MMs02302779
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C=C)CCN(CC)CC
InChI:   InChI=1/C9H17NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4H,1,5-8H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.04725  SlogP: 1.0574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105425  Sterimol/B1: 2.19054  Sterimol/B2: 2.68426  Sterimol/B3: 4.12991
  Sterimol/B4: 5.68012  Sterimol/L: 12.4564 
 
 Surface and Volume Properties
  Accessible surface: 414.917  Positive charged surface: 286.93  Negative charged surface: 127.987  Volume: 190.25
  Hydrophobic surface: 293.002  Hydrophilic surface: 121.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02302780
NCID-ZINC01666592