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FDA-ZINC03830768

 MMsINC code: MMs01726690
Type: Neutral
Formula: C25H28O3
SMILES:   O(C(=O)c1ccccc1)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22-,23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -6.6944  SlogP: 5.12277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535592  Sterimol/B1: 2.16361  Sterimol/B2: 2.81461  Sterimol/B3: 5.30795
  Sterimol/B4: 5.34324  Sterimol/L: 19.9238 
 
 Surface and Volume Properties
  Accessible surface: 635.418  Positive charged surface: 417.499  Negative charged surface: 217.918  Volume: 378.625
  Hydrophobic surface: 545.959  Hydrophilic surface: 89.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.