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NCID-ZINC01632996

 MMsINC code: MMs02277434
Type: Neutral
Formula: C14H18O
SMILES:   O=C1C(CCCC1C)(C)c1ccccc1
InChI:   InChI=1/C14H18O/c1-11-7-6-10-14(2,13(11)15)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.297 g/mol  logS: -2.97888  SlogP: 3.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19609  Sterimol/B1: 2.45271  Sterimol/B2: 2.52282  Sterimol/B3: 4.79337
  Sterimol/B4: 6.04037  Sterimol/L: 12.1926 
 
 Surface and Volume Properties
  Accessible surface: 409.455  Positive charged surface: 267.776  Negative charged surface: 141.679  Volume: 220.5
  Hydrophobic surface: 354.908  Hydrophilic surface: 54.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.