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NCID-ZINC02386383

 MMsINC code: MMs02380193
Type: Neutral
Formula: C11H21NO
SMILES:   O=C1CCCCC1CN(CC)CC
InChI:   InChI=1/C11H21NO/c1-3-12(4-2)9-10-7-5-6-8-11(10)13/h10H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.1802  SlogP: 2.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130907  Sterimol/B1: 2.40369  Sterimol/B2: 3.24017  Sterimol/B3: 3.3658
  Sterimol/B4: 5.51643  Sterimol/L: 12.1637 
 
 Surface and Volume Properties
  Accessible surface: 407.856  Positive charged surface: 313.514  Negative charged surface: 94.3417  Volume: 206
  Hydrophobic surface: 339.778  Hydrophilic surface: 68.078
 
 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


MMs02380194
NCID-ZINC02386383