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OTAVA-ZINC02888722

 MMsINC code: MMs02581066
Type: Neutral
Formula: C29H23NO7
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(=O)c1cc3c(cc1)C(=O)N(C(CC)
C)C3=O)cc2
InChI:   InChI=1/C29H23NO7/c1-4-17(3)30-27(32)21-10-8-18(13-23(21)28(30)33)29(34)37-20-9-11-22-24(14-20)35-15-25(26(22)31)36-19-7-5-6-16(2)12-19/h5-15,17H,4H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.503 g/mol  logS: -8.29455  SlogP: 5.10422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037565  Sterimol/B1: 2.93162  Sterimol/B2: 4.64743  Sterimol/B3: 5.67051
  Sterimol/B4: 6.00912  Sterimol/L: 23.7639 
 
 Surface and Volume Properties
  Accessible surface: 801.032  Positive charged surface: 442.783  Negative charged surface: 358.25  Volume: 456.375
  Hydrophobic surface: 625.708  Hydrophilic surface: 175.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.