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PUBCHEM-ZINC06580741

 MMsINC code: MMs03807256
Type: Neutral
Formula: C12H17N
SMILES:   NC(CC1CC1)Cc1ccccc1
InChI:   InChI=1/C12H17N/c13-12(9-11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.56865  SlogP: 2.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810428  Sterimol/B1: 2.43083  Sterimol/B2: 3.56277  Sterimol/B3: 3.81645
  Sterimol/B4: 3.94735  Sterimol/L: 13.3842 
 
 Surface and Volume Properties
  Accessible surface: 418.629  Positive charged surface: 275.172  Negative charged surface: 143.457  Volume: 203
  Hydrophobic surface: 344.681  Hydrophilic surface: 73.948
 
 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


MMs03807257
PUBCHEM-ZINC06580741