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NCID-ZINC01710066

 MMsINC code: MMs02337311
Type: Neutral
Formula: C15H18O2
SMILES:   OC(=O)C1CC(C)=C(CC1c1ccccc1)C
InChI:   InChI=1/C15H18O2/c1-10-8-13(12-6-4-3-5-7-12)14(15(16)17)9-11(10)2/h3-7,13-14H,8-9H2,1-2H3,(H,16,17)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -2.43954  SlogP: 3.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127734  Sterimol/B1: 2.43235  Sterimol/B2: 3.75026  Sterimol/B3: 3.77439
  Sterimol/B4: 7.59265  Sterimol/L: 12.8967 
 
 Surface and Volume Properties
  Accessible surface: 448.723  Positive charged surface: 293.824  Negative charged surface: 154.899  Volume: 239.5
  Hydrophobic surface: 370.033  Hydrophilic surface: 78.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02337312
NCID-ZINC01710066