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NCID-ZINC01636646

 MMsINC code: MMs02279920
Type: Neutral
Formula: C30H22O6
SMILES:   Oc1c2c(cc(c1)C)C(c1c(C2=O)c(O)ccc1)C1c2c(C(=O)c3c1cccc3O)c(O
)cc(c2)C
InChI:   InChI=1/C30H22O6/c1-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(2)12-22(28)34/h3-12,23-24,31-34H,1-2H3/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.5 g/mol  logS: -7.51576  SlogP: 5.17864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810013  Sterimol/B1: 2.57169  Sterimol/B2: 4.30703  Sterimol/B3: 6.33411
  Sterimol/B4: 6.97604  Sterimol/L: 14.7333 
 
 Surface and Volume Properties
  Accessible surface: 634.805  Positive charged surface: 382.604  Negative charged surface: 252.201  Volume: 424.75
  Hydrophobic surface: 416.978  Hydrophilic surface: 217.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.