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NCID-ZINC01635089

 MMsINC code: MMs02278923
Type: Neutral
Formula: C11H19NO
SMILES:   O=C1CCCCC1CN1CCCC1
InChI:   InChI=1/C11H19NO/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h10H,1-9H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.07816  SlogP: 1.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136969  Sterimol/B1: 2.70381  Sterimol/B2: 3.00156  Sterimol/B3: 4.19065
  Sterimol/B4: 4.64782  Sterimol/L: 12.3736 
 
 Surface and Volume Properties
  Accessible surface: 400.421  Positive charged surface: 323.483  Negative charged surface: 76.9381  Volume: 199.5
  Hydrophobic surface: 373.214  Hydrophilic surface: 27.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02278924
NCID-ZINC01635089