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NCID-ZINC04539112

 MMsINC code: MMs02390940
Type: Neutral
Formula: C15H20O
SMILES:   O=C(C)c1cc2c(cc1C)C(C)C(C)C2C
InChI:   InChI=1/C15H20O/c1-8-6-14-10(3)9(2)11(4)15(14)7-13(8)12(5)16/h6-7,9-11H,1-5H3/t9-,10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -5.07775  SlogP: 4.05432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13962  Sterimol/B1: 2.51339  Sterimol/B2: 2.90551  Sterimol/B3: 4.33805
  Sterimol/B4: 6.80704  Sterimol/L: 11.541 
 
 Surface and Volume Properties
  Accessible surface: 445.776  Positive charged surface: 301.814  Negative charged surface: 143.962  Volume: 237.125
  Hydrophobic surface: 362.041  Hydrophilic surface: 83.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.