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ASINEX-ZINC04818748

 MMsINC code: MMs00374133
Type: Ionized
Formula: C19H22NO5-
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(=O)[O-])C)cc1)CC
InChI:   InChI=1/C19H23NO5/c1-4-25-19(24)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(22)23/h5-8,15-16H,4,9-10H2,1-3H3,(H,20,21)(H,22,23)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.387 g/mol  logS: -3.14446  SlogP: 1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703157  Sterimol/B1: 4.0695  Sterimol/B2: 4.09218  Sterimol/B3: 4.80227
  Sterimol/B4: 4.87857  Sterimol/L: 18.3731 
 
 Surface and Volume Properties
  Accessible surface: 605.579  Positive charged surface: 382.322  Negative charged surface: 223.257  Volume: 332.125
  Hydrophobic surface: 455.147  Hydrophilic surface: 150.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00374132
ASINEX-ZINC04818748