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NCID-ZINC05046204

 MMsINC code: MMs02431689
Type: Neutral
Formula: C15H16O3
SMILES:   O(C)c1ccc(cc1)C1C2CC(C=C2)C1C(O)=O
InChI:   InChI=1/C15H16O3/c1-18-12-6-4-9(5-7-12)13-10-2-3-11(8-10)14(13)15(16)17/h2-7,10-11,13-14H,8H2,1H3,(H,16,17)/t10-,11+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -2.2423  SlogP: 2.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17402  Sterimol/B1: 2.96641  Sterimol/B2: 4.113  Sterimol/B3: 4.50852
  Sterimol/B4: 5.05773  Sterimol/L: 13.8786 
 
 Surface and Volume Properties
  Accessible surface: 456.046  Positive charged surface: 310.289  Negative charged surface: 145.756  Volume: 239.375
  Hydrophobic surface: 333.797  Hydrophilic surface: 122.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02431690
NCID-ZINC05046204