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CHEMBLOCK-ZINC01421810

 MMsINC code: MMs00518797
Type: Neutral
Formula: C24H25NO4
SMILES:   o1nc2c(c1Cc1cc(OCC)c(OCC)cc1)C(=O)CC(C2)c1ccccc1
InChI:   InChI=1/C24H25NO4/c1-3-27-21-11-10-16(12-22(21)28-4-2)13-23-24-19(25-29-23)14-18(15-20(24)26)17-8-6-5-7-9-17/h5-12,18H,3-4,13-15H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=105.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -4.96981  SlogP: 4.97544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104502  Sterimol/B1: 2.32062  Sterimol/B2: 5.46534  Sterimol/B3: 5.85992
  Sterimol/B4: 6.31831  Sterimol/L: 19.1669 
 
 Surface and Volume Properties
  Accessible surface: 687.382  Positive charged surface: 441.551  Negative charged surface: 245.831  Volume: 385.625
  Hydrophobic surface: 579.384  Hydrophilic surface: 107.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.