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PUBCHEM-ZINC05465071

 MMsINC code: MMs03277391
Type: Neutral
Formula: C26H23NO3
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)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=171.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -6.55969  SlogP: 5.45387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954983  Sterimol/B1: 2.75912  Sterimol/B2: 2.79529  Sterimol/B3: 4.92513
  Sterimol/B4: 10.8519  Sterimol/L: 16.1075 
 
 Surface and Volume Properties
  Accessible surface: 627.986  Positive charged surface: 382.639  Negative charged surface: 245.346  Volume: 383
  Hydrophobic surface: 499.533  Hydrophilic surface: 128.453
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03277392
PUBCHEM-ZINC05465071