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ACROSORGANICS-ZINC00968256

 MMsINC code: MMs00008395
Type: Neutral
Formula: C10H17N
SMILES:   NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -2.10838  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.65813  Sterimol/B1: 2.5479  Sterimol/B2: 3.61563  Sterimol/B3: 3.71512
  Sterimol/B4: 5.34951  Sterimol/L: 8.74419 
 
 Surface and Volume Properties
  Accessible surface: 325.608  Positive charged surface: 268.705  Negative charged surface: 56.9028  Volume: 163.25
  Hydrophobic surface: 273.345  Hydrophilic surface: 52.263
 
 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


MMs00008396
ACROSORGANICS-ZINC00968256