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ASINEX-ZINC02295609

 MMsINC code: MMs00268071
Type: Neutral
Formula: C21H24O4
SMILES:   O1c2c(-c3c(cccc3)C1=O)c(OCCCC)cc(OCCCC)c2
InChI:   InChI=1/C21H24O4/c1-3-5-11-23-15-13-18(24-12-6-4-2)20-16-9-7-8-10-17(16)21(22)25-19(20)14-15/h7-10,13-14H,3-6,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.419 g/mol  logS: -6.88072  SlogP: 5.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174813  Sterimol/B1: 2.43906  Sterimol/B2: 2.723  Sterimol/B3: 5.71787
  Sterimol/B4: 8.43381  Sterimol/L: 16.9663 
 
 Surface and Volume Properties
  Accessible surface: 640.095  Positive charged surface: 425.471  Negative charged surface: 203.732  Volume: 340.875
  Hydrophobic surface: 526.362  Hydrophilic surface: 113.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.