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CHEMBLOCK-ZINC04343442

 MMsINC code: MMs00548051
Type: Neutral
Formula: C15H18O3
SMILES:   o1c(ccc1C(O)=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H18O3/c16-14(17)12-1-2-13(18-12)15-6-9-3-10(7-15)5-11(4-9)8-15/h1-2,9-11H,3-8H2,(H,16,17)/t9-,10+,11-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -4.80975  SlogP: 3.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151191  Sterimol/B1: 2.73571  Sterimol/B2: 3.62409  Sterimol/B3: 3.62548
  Sterimol/B4: 5.34459  Sterimol/L: 13.4699 
 
 Surface and Volume Properties
  Accessible surface: 441.734  Positive charged surface: 312.252  Negative charged surface: 129.482  Volume: 235.75
  Hydrophobic surface: 335.66  Hydrophilic surface: 106.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00548052
CHEMBLOCK-ZINC04343442