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PUBCHEM-ZINC02075832

 MMsINC code: MMs02869920
Type: Neutral
Formula: C28H27NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C1Nc2c(cc(cc2)C(OCC)=O)C2C1CC=C2
InChI:   InChI=1/C28H27NO3/c1-2-31-28(30)20-15-16-25-24(17-20)21-12-8-13-22(21)27(29-25)23-11-6-7-14-26(23)32-18-19-9-4-3-5-10-19/h3-12,14-17,21-22,27,29H,2,13,18H2,1H3/t21-,22-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -6.1478  SlogP: 6.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753886  Sterimol/B1: 3.88446  Sterimol/B2: 4.23116  Sterimol/B3: 4.39283
  Sterimol/B4: 6.37651  Sterimol/L: 20.9302 
 
 Surface and Volume Properties
  Accessible surface: 709.49  Positive charged surface: 446.231  Negative charged surface: 263.259  Volume: 423
  Hydrophobic surface: 587.307  Hydrophilic surface: 122.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.