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IBS-ZINC02100423

 MMsINC code: MMs01784858
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C24H21NO6/c1-12-11-30-21-14(3)22-17(9-16(12)21)13(2)18(24(29)31-22)10-19(26)25-20(23(27)28)15-7-5-4-6-8-15/h4-9,11,20H,10H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -6.69549  SlogP: 4.16984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554938  Sterimol/B1: 1.969  Sterimol/B2: 3.40005  Sterimol/B3: 4.17229
  Sterimol/B4: 8.24403  Sterimol/L: 19.4749 
 
 Surface and Volume Properties
  Accessible surface: 688.655  Positive charged surface: 387.695  Negative charged surface: 295.155  Volume: 384.125
  Hydrophobic surface: 531.194  Hydrophilic surface: 157.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01784859
IBS-ZINC02100423