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PUBCHEM-ZINC05465079

 MMsINC code: MMs03277399
Type: Ionized
Formula: C26H22NO3-
SMILES:   O=C1N2c3c(cccc3Cc3ccccc3)C(CC2c2c1c(ccc2)C(=O)[O-])(C)C
InChI:   InChI=1/C26H23NO3/c1-26(2)15-21-18-11-7-12-19(25(29)30)22(18)24(28)27(21)23-17(10-6-13-20(23)26)14-16-8-4-3-5-9-16/h3-13,21H,14-15H2,1-2H3,(H,29,30)/p-1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=114.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.466 g/mol  logS: -6.82014  SlogP: 4.11917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135169  Sterimol/B1: 2.87413  Sterimol/B2: 3.08871  Sterimol/B3: 5.1165
  Sterimol/B4: 10.1546  Sterimol/L: 15.5237 
 
 Surface and Volume Properties
  Accessible surface: 636.488  Positive charged surface: 353.375  Negative charged surface: 283.113  Volume: 386.625
  Hydrophobic surface: 510.649  Hydrophilic surface: 125.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03277398
PUBCHEM-ZINC05465079