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PUBCHEM-ZINC06031799

 MMsINC code: MMs03504422
Type: Neutral
Formula: C11H21N
SMILES:   NCC1CC2CC(C1C)C2(C)C
InChI:   InChI=1/C11H21N/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -3.41511  SlogP: 2.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30684  Sterimol/B1: 2.15717  Sterimol/B2: 3.49331  Sterimol/B3: 4.12763
  Sterimol/B4: 6.18858  Sterimol/L: 10.8385 
 
 Surface and Volume Properties
  Accessible surface: 371.141  Positive charged surface: 236.85  Negative charged surface: 62.6718  Volume: 193.25
  Hydrophobic surface: 261.356  Hydrophilic surface: 109.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03504423
PUBCHEM-ZINC06031799