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NCID-ZINC05125231

 MMsINC code: MMs02444341
Type: Neutral
Formula: C15H18O
SMILES:   OC/1CCCC\C\1=C\C=C/c1ccccc1
InChI:   InChI=1/C15H18O/c16-15-12-5-4-10-14(15)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,11,15-16H,4-5,10,12H2/b9-6-,14-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.308 g/mol  logS: -3.75355  SlogP: 3.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911184  Sterimol/B1: 3.00524  Sterimol/B2: 3.03126  Sterimol/B3: 3.59986
  Sterimol/B4: 5.57145  Sterimol/L: 12.9917 
 
 Surface and Volume Properties
  Accessible surface: 454.586  Positive charged surface: 307.844  Negative charged surface: 146.742  Volume: 234.625
  Hydrophobic surface: 420.588  Hydrophilic surface: 33.998
 
 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: no related molecules available.