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NCID-ZINC01699864

 MMsINC code: MMs02329797
Type: Neutral
Formula: C27H29NO5
SMILES:   O(C)c1c2C34C5c6c(C3(C(N(CC4)C)Cc2ccc1OC)C=CC5=O)c(OC)ccc6OC
InChI:   InChI=1/C27H29NO5/c1-28-13-12-27-22-15(6-7-19(32-4)25(22)33-5)14-20(28)26(27)11-10-16(29)23(27)21-17(30-2)8-9-18(31-3)24(21)26/h6-11,20,23H,12-14H2,1-5H3/t20-,23-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.531 g/mol  logS: -4.42585  SlogP: 3.39307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.539709  Sterimol/B1: 2.23479  Sterimol/B2: 4.56469  Sterimol/B3: 6.01873
  Sterimol/B4: 11.6072  Sterimol/L: 13.5999 
 
 Surface and Volume Properties
  Accessible surface: 656.658  Positive charged surface: 533.291  Negative charged surface: 123.367  Volume: 419.25
  Hydrophobic surface: 601.194  Hydrophilic surface: 55.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.