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ANALYTICONDISCOVERY-ZINC04236453

 MMsINC code: MMs00032292
Type: Ionized
Formula: C21H25N2O4+
SMILES:   O1C2C(OCC2OCC(=O)N)C([NH2+]Cc2ccc(cc2)-c2ccccc2)C1
InChI:   InChI=1/C21H24N2O4/c22-19(24)13-25-18-12-27-20-17(11-26-21(18)20)23-10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18,20-21,23H,10-13H2,(H2,22,24)/p+1/t17-,18+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=113.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -4.53153  SlogP: 0.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280339  Sterimol/B1: 3.0823  Sterimol/B2: 3.5302  Sterimol/B3: 4.299
  Sterimol/B4: 4.59031  Sterimol/L: 22.7556 
 
 Surface and Volume Properties
  Accessible surface: 672.921  Positive charged surface: 461.027  Negative charged surface: 206.779  Volume: 361.25
  Hydrophobic surface: 510.744  Hydrophilic surface: 162.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs00032291
ANALYTICONDISCOVERY-ZINC04236453