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ENAMINE-ZINC06313445

 MMsINC code: MMs01660989
Type: Neutral
Formula: C25H24NO3-
SMILES:   Oc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C25H25NO3/c1-25(2,3)17-13-16(11-15-7-6-8-18(27)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)26-23/h4-12,17,27H,13-14H2,1-3H3,(H,28,29)/p-1/b16-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.471 g/mol  logS: -6.893  SlogP: 4.45297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944466  Sterimol/B1: 3.13277  Sterimol/B2: 3.74233  Sterimol/B3: 4.63023
  Sterimol/B4: 8.26477  Sterimol/L: 16.2173 
 
 Surface and Volume Properties
  Accessible surface: 650.525  Positive charged surface: 366.902  Negative charged surface: 277.927  Volume: 386.875
  Hydrophobic surface: 468.21  Hydrophilic surface: 182.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01660990
ENAMINE-ZINC06313445