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OTAVA-ZINC06143953

 MMsINC code: MMs02607207
Type: Tautomer
Formula: C30H30N2O6
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)=C(O)C1=O)c1cc(Oc2ccccc2
)ccc1
InChI:   InChI=1/C30H30N2O6/c1-36-23-12-10-21(11-13-23)28(33)26-27(22-6-5-9-25(20-22)38-24-7-3-2-4-8-24)32(30(35)29(26)34)15-14-31-16-18-37-19-17-31/h2-13,20,27,34H,14-19H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.578 g/mol  logS: -5.88506  SlogP: 4.4935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238123  Sterimol/B1: 2.1884  Sterimol/B2: 2.26568  Sterimol/B3: 8.9165
  Sterimol/B4: 13.8244  Sterimol/L: 17.5395 
 
 Surface and Volume Properties
  Accessible surface: 837.727  Positive charged surface: 559.297  Negative charged surface: 278.43  Volume: 491.75
  Hydrophobic surface: 707.508  Hydrophilic surface: 130.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02607206
OTAVA-ZINC06143953