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NCID-ZINC01729336

 MMsINC code: MMs02352430
Type: Neutral
Formula: C18H18O4
SMILES:   O(C)c1cc2c(c3c(cc2)C(CC)C(CC3=O)C(O)=O)cc1
InChI:   InChI=1/C18H18O4/c1-3-12-14-6-4-10-8-11(22-2)5-7-13(10)17(14)16(19)9-15(12)18(20)21/h4-8,12,15H,3,9H2,1-2H3,(H,20,21)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -4.4666  SlogP: 3.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515534  Sterimol/B1: 2.03353  Sterimol/B2: 2.95261  Sterimol/B3: 4.63257
  Sterimol/B4: 6.18799  Sterimol/L: 15.9524 
 
 Surface and Volume Properties
  Accessible surface: 503.702  Positive charged surface: 319.218  Negative charged surface: 174.289  Volume: 282.5
  Hydrophobic surface: 360.787  Hydrophilic surface: 142.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02352431
NCID-ZINC01729336