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NCID-ZINC03078668

 MMsINC code: MMs02380426
Type: Neutral
Formula: C11H19NO
SMILES:   O=C1CCCC1CN1CCCCC1
InChI:   InChI=1/C11H19NO/c13-11-6-4-5-10(11)9-12-7-2-1-3-8-12/h10H,1-9H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -0.76471  SlogP: 1.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148263  Sterimol/B1: 3.49901  Sterimol/B2: 3.51786  Sterimol/B3: 3.70708
  Sterimol/B4: 4.12571  Sterimol/L: 12.3134 
 
 Surface and Volume Properties
  Accessible surface: 396.986  Positive charged surface: 318.893  Negative charged surface: 78.0928  Volume: 196.125
  Hydrophobic surface: 365.043  Hydrophilic surface: 31.943
 
 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


MMs02380427
NCID-ZINC03078668