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IBS-ZINC01731394

 MMsINC code: MMs01771896
Type: Neutral
Formula: C13H16O
SMILES:   Oc1ccc(cc1)C1C2CC(C1)CC2
InChI:   InChI=1/C13H16O/c14-12-5-3-10(4-6-12)13-8-9-1-2-11(13)7-9/h3-6,9,11,13-14H,1-2,7-8H2/t9-,11+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -4.38409  SlogP: 3.2958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124184  Sterimol/B1: 2.50435  Sterimol/B2: 3.36714  Sterimol/B3: 3.59227
  Sterimol/B4: 5.11785  Sterimol/L: 12.4733 
 
 Surface and Volume Properties
  Accessible surface: 395.929  Positive charged surface: 267.954  Negative charged surface: 127.975  Volume: 198.375
  Hydrophobic surface: 343.493  Hydrophilic surface: 52.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.