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NCID-ZINC04802830

 MMsINC code: MMs02407726
Type: Neutral
Formula: C14H16O3
SMILES:   O1C2C(CC1=O)C(CC2)c1ccc(OC)cc1
InChI:   InChI=1/C14H16O3/c1-16-10-4-2-9(3-5-10)11-6-7-13-12(11)8-14(15)17-13/h2-5,11-13H,6-8H2,1H3/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -2.41249  SlogP: 2.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238727  Sterimol/B1: 3.03596  Sterimol/B2: 3.70441  Sterimol/B3: 4.93424
  Sterimol/B4: 5.17454  Sterimol/L: 12.507 
 
 Surface and Volume Properties
  Accessible surface: 434.144  Positive charged surface: 294.31  Negative charged surface: 139.834  Volume: 226.875
  Hydrophobic surface: 347.714  Hydrophilic surface: 86.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.