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ASINEX-ZINC00106832

 MMsINC code: MMs00076018
Type: Neutral
Formula: C21H21NO3
SMILES:   OC1(c2cc(ccc2NC1=O)C)CC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C21H21NO3/c1-13-6-9-18-17(10-13)21(25,20(24)22-18)12-19(23)16-8-7-14-4-2-3-5-15(14)11-16/h6-11,25H,2-5,12H2,1H3,(H,22,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.83816  SlogP: 3.59796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046823  Sterimol/B1: 2.32445  Sterimol/B2: 2.90409  Sterimol/B3: 4.16879
  Sterimol/B4: 7.34357  Sterimol/L: 17.3986 
 
 Surface and Volume Properties
  Accessible surface: 589.262  Positive charged surface: 374.986  Negative charged surface: 214.276  Volume: 325.25
  Hydrophobic surface: 476.213  Hydrophilic surface: 113.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.