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NCID-ZINC01699560

 MMsINC code: MMs02329579
Type: Neutral
Formula: C9H12
SMILES:   c1c(cccc1C)CC
InChI:   InChI=1/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.195 g/mol  logS: -2.84794  SlogP: 2.55739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895847  Sterimol/B1: 2.08959  Sterimol/B2: 3.03498  Sterimol/B3: 3.41058
  Sterimol/B4: 5.16891  Sterimol/L: 10.3047 
 
 Surface and Volume Properties
  Accessible surface: 335.664  Positive charged surface: 208.447  Negative charged surface: 127.217  Volume: 145.875
  Hydrophobic surface: 312.624  Hydrophilic surface: 23.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.