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NCID-ZINC01563599

 MMsINC code: MMs02225376
Type: Neutral
Formula: C30H32O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C=1CC2C(CC=1)CCCC2
InChI:   InChI=1/C30H32O2/c1-3-9-23(10-4-1)21-31-29-18-17-28(20-30(29)32-22-24-11-5-2-6-12-24)27-16-15-25-13-7-8-14-26(25)19-27/h1-6,9-12,16-18,20,25-26H,7-8,13-15,19,21-22H2/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.584 g/mol  logS: -9.03927  SlogP: 8.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765071  Sterimol/B1: 2.097  Sterimol/B2: 4.13988  Sterimol/B3: 4.1778
  Sterimol/B4: 10.7488  Sterimol/L: 18.7521 
 
 Surface and Volume Properties
  Accessible surface: 783.964  Positive charged surface: 507.004  Negative charged surface: 276.96  Volume: 445.25
  Hydrophobic surface: 762.354  Hydrophilic surface: 21.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.