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NCID-ZINC01687488

 MMsINC code: MMs02320191
Type: Neutral
Formula: C11H15N
SMILES:   N1CC(CC1C)c1ccccc1
InChI:   InChI=1/C11H15N/c1-9-7-11(8-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.73923  SlogP: 2.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132345  Sterimol/B1: 2.55172  Sterimol/B2: 3.71311  Sterimol/B3: 3.93017
  Sterimol/B4: 4.66083  Sterimol/L: 12.4106 
 
 Surface and Volume Properties
  Accessible surface: 378.604  Positive charged surface: 260.108  Negative charged surface: 118.496  Volume: 180.375
  Hydrophobic surface: 332.059  Hydrophilic surface: 46.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02320192
NCID-ZINC01687488