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FDA-ZINC02598638

 MMsINC code: MMs01725829
Type: Ionized
Formula: C25H29N2O5-
SMILES:   O(C(=O)C(NC(C(=O)N1Cc2c(CC1C(=O)[O-])cccc2)C)CCc1ccccc1)CC
InChI:   InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.516 g/mol  logS: -4.72585  SlogP: 1.49874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072206  Sterimol/B1: 2.43118  Sterimol/B2: 3.22517  Sterimol/B3: 4.41866
  Sterimol/B4: 11.4806  Sterimol/L: 19.721 
 
 Surface and Volume Properties
  Accessible surface: 759.053  Positive charged surface: 449.667  Negative charged surface: 309.387  Volume: 431.375
  Hydrophobic surface: 593.761  Hydrophilic surface: 165.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01725828
FDA-ZINC02598638