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ASINEX-ZINC03009586

 MMsINC code: MMs00283247
Type: Neutral
Formula: C24H28O4
SMILES:   O1c2c(ccc(O)c2)C2(C3CCCCC13c1ccc(O)cc1O)CCCCC2
InChI:   InChI=1/C24H28O4/c25-16-7-9-18(20(27)14-16)24-13-5-2-6-22(24)23(11-3-1-4-12-23)19-10-8-17(26)15-21(19)28-24/h7-10,14-15,22,25-27H,1-6,11-13H2/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.484 g/mol  logS: -6.12094  SlogP: 5.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.737017  Sterimol/B1: 4.10928  Sterimol/B2: 4.97045  Sterimol/B3: 5.57272
  Sterimol/B4: 7.30116  Sterimol/L: 12.6539 
 
 Surface and Volume Properties
  Accessible surface: 558.799  Positive charged surface: 400.544  Negative charged surface: 158.256  Volume: 358.625
  Hydrophobic surface: 432.082  Hydrophilic surface: 126.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.