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ASINEX-ZINC00849896

 MMsINC code: MMs00191874
Type: Ionized
Formula: C26H18NO4-
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)[O-]
InChI:   InChI=1/C26H19NO4/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)26(25(30)31,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3,(H,30,31)/p-1/t20-,21-,22+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=127.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.433 g/mol  logS: -5.47407  SlogP: 2.29572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196555  Sterimol/B1: 2.10454  Sterimol/B2: 4.8009  Sterimol/B3: 5.34905
  Sterimol/B4: 8.73932  Sterimol/L: 16.0274 
 
 Surface and Volume Properties
  Accessible surface: 599.709  Positive charged surface: 312.721  Negative charged surface: 286.988  Volume: 376.375
  Hydrophobic surface: 503.172  Hydrophilic surface: 96.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00191873
ASINEX-ZINC00849896