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PUBCHEM-ZINC05465079

 MMsINC code: MMs03277398
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-/m0/s1

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Potential Energy
Epot(MMFF94)=170.528 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: 0.0956035  Sterimol/B1: 2.76411  Sterimol/B2: 2.79232  Sterimol/B3: 4.9256
  Sterimol/B4: 10.8531  Sterimol/L: 16.1077 
 
 Surface and Volume Properties
  Accessible surface: 634.759  Positive charged surface: 389.128  Negative charged surface: 245.631  Volume: 383
  Hydrophobic surface: 502.01  Hydrophilic surface: 132.749
 
 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


MMs03277399
PUBCHEM-ZINC05465079