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OTAVA-ZINC00950230

 MMsINC code: MMs02557602
Type: Neutral
Formula: C29H23NO7
SMILES:   O1C=C(Oc2cc(cc(C)c2C)C)C(=O)c2c1cc(OC(=O)CCN1C(=O)c3c(cccc3)
C1=O)cc2
InChI:   InChI=1/C29H23NO7/c1-16-12-17(2)18(3)23(13-16)37-25-15-35-24-14-19(8-9-22(24)27(25)32)36-26(31)10-11-30-28(33)20-6-4-5-7-21(20)29(30)34/h4-9,12-15H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.503 g/mol  logS: -7.98111  SlogP: 4.69906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378371  Sterimol/B1: 2.22268  Sterimol/B2: 4.84436  Sterimol/B3: 5.60097
  Sterimol/B4: 6.9829  Sterimol/L: 24.7282 
 
 Surface and Volume Properties
  Accessible surface: 801.523  Positive charged surface: 441.86  Negative charged surface: 359.662  Volume: 454.75
  Hydrophobic surface: 653.321  Hydrophilic surface: 148.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.