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ASINEX-ZINC00781880

 MMsINC code: MMs00161559
Type: Neutral
Formula: C28H31NO3
SMILES:   O1CCC(CC1)(CNC(=O)CC(c1ccc(cc1O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-21-12-13-24(26(30)18-21)25(22-8-4-2-5-9-22)19-27(31)29-20-28(14-16-32-17-15-28)23-10-6-3-7-11-23/h2-13,18,25,30H,14-17,19-20H2,1H3,(H,29,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -5.50234  SlogP: 5.08722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125719  Sterimol/B1: 3.29999  Sterimol/B2: 4.3557  Sterimol/B3: 5.34813
  Sterimol/B4: 9.45462  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 737.062  Positive charged surface: 481.307  Negative charged surface: 255.755  Volume: 436.875
  Hydrophobic surface: 663.419  Hydrophilic surface: 73.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.