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IBS-ZINC06624292

 MMsINC code: MMs01958323
Type: Ionized
Formula: C23H27N2O5-
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(C)C)C(=O)[O-])C2c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -4.30581  SlogP: 2.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115661  Sterimol/B1: 4.52024  Sterimol/B2: 5.16753  Sterimol/B3: 5.34362
  Sterimol/B4: 5.45229  Sterimol/L: 17.5512 
 
 Surface and Volume Properties
  Accessible surface: 657.08  Positive charged surface: 469.422  Negative charged surface: 187.659  Volume: 402.5
  Hydrophobic surface: 521.422  Hydrophilic surface: 135.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01958322
IBS-ZINC06624292