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PUBCHEM-ZINC03123661

 MMsINC code: MMs02997235
Type: Neutral
Formula: C29H28N2O3
SMILES:   OC(NC(=O)NC(O)(c1ccc(cc1)C)c1ccccc1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C29H28N2O3/c1-21-13-17-25(18-14-21)28(33,23-9-5-3-6-10-23)30-27(32)31-29(34,24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/h3-20,33-34H,1-2H3,(H2,30,31,32)/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.554 g/mol  logS: -7.33061  SlogP: 5.31264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160263  Sterimol/B1: 2.21565  Sterimol/B2: 4.94366  Sterimol/B3: 6.1628
  Sterimol/B4: 9.31857  Sterimol/L: 18.437 
 
 Surface and Volume Properties
  Accessible surface: 760.124  Positive charged surface: 447.886  Negative charged surface: 312.239  Volume: 451.5
  Hydrophobic surface: 689.335  Hydrophilic surface: 70.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.