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NCID-ZINC01620493

 MMsINC code: MMs02268674
Type: Neutral
Formula: C20H18O4
SMILES:   O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1cc(C)c(cc1)C
InChI:   InChI=1/C20H18O4/c1-10-5-6-14(7-11(10)2)17-9-16(21)15-8-12(3)13(4)18(20(22)23)19(15)24-17/h5-9H,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -6.41357  SlogP: 4.23468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137307  Sterimol/B1: 2.85079  Sterimol/B2: 2.89067  Sterimol/B3: 5.13443
  Sterimol/B4: 5.54702  Sterimol/L: 16.0774 
 
 Surface and Volume Properties
  Accessible surface: 563.682  Positive charged surface: 303.331  Negative charged surface: 260.351  Volume: 310.375
  Hydrophobic surface: 442.849  Hydrophilic surface: 120.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02268675
NCID-ZINC01620493