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ASINEX-ZINC02988280

 MMsINC code: MMs00282755
Type: Neutral
Formula: C25H31NO5
SMILES:   O=C1N(C2CCC(CC2)C(OCC(=O)c2cc(C)c(cc2)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C25H31NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h7-8,13,17,19-21H,3-6,9-12,14H2,1-2H3/t17-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -5.45671  SlogP: 3.76334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220129  Sterimol/B1: 3.5859  Sterimol/B2: 3.70942  Sterimol/B3: 3.8549
  Sterimol/B4: 5.00944  Sterimol/L: 23.5569 
 
 Surface and Volume Properties
  Accessible surface: 731.408  Positive charged surface: 485.071  Negative charged surface: 246.338  Volume: 413
  Hydrophobic surface: 604.443  Hydrophilic surface: 126.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.