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ENAMINE-ZINC06899716

 MMsINC code: MMs01711969
Type: Neutral
Formula: C24H21NO4
SMILES:   O(C(=O)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C)C
InChI:   InChI=1/C24H21NO4/c1-14-11-17(13-15-7-9-16(10-8-15)24(28)29-2)22-19(12-14)21(23(26)27)18-5-3-4-6-20(18)25-22/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/b17-13+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.83057  SlogP: 4.84247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282681  Sterimol/B1: 2.13744  Sterimol/B2: 2.59858  Sterimol/B3: 3.84019
  Sterimol/B4: 9.64788  Sterimol/L: 19.3016 
 
 Surface and Volume Properties
  Accessible surface: 654.475  Positive charged surface: 406.071  Negative charged surface: 243.557  Volume: 370.125
  Hydrophobic surface: 494.477  Hydrophilic surface: 159.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01711970
ENAMINE-ZINC06899716