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PUBCHEM-ZINC03633750

 MMsINC code: MMs03028533
Type: Neutral
Formula: C10H17N
SMILES:   N(CC1CCC=CC1)C1CC1
InChI:   InChI=1/C10H17N/c1-2-4-9(5-3-1)8-11-10-6-7-10/h1-2,9-11H,3-8H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -0.91991  SlogP: 2.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754417  Sterimol/B1: 2.91951  Sterimol/B2: 2.96391  Sterimol/B3: 3.2208
  Sterimol/B4: 4.86739  Sterimol/L: 12.3203 
 
 Surface and Volume Properties
  Accessible surface: 385.054  Positive charged surface: 285.388  Negative charged surface: 99.6661  Volume: 179.125
  Hydrophobic surface: 302.129  Hydrophilic surface: 82.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03028534
PUBCHEM-ZINC03633750