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ASINEX-ZINC04949765

 MMsINC code: MMs00410905
Type: Ionized
Formula: C21H25N2O5-
SMILES:   O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(=O)[O-])C)cc1
InChI:   InChI=1/C21H26N2O5/c1-13-11-17(18(21(26)27)12-14(13)2)19(24)22-16-5-3-15(4-6-16)20(25)23-7-9-28-10-8-23/h3-6,17-18H,7-12H2,1-2H3,(H,22,24)(H,26,27)/p-1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -2.76714  SlogP: 1.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997985  Sterimol/B1: 2.44156  Sterimol/B2: 3.62779  Sterimol/B3: 5.27494
  Sterimol/B4: 7.15772  Sterimol/L: 17.9931 
 
 Surface and Volume Properties
  Accessible surface: 646.681  Positive charged surface: 439.214  Negative charged surface: 207.467  Volume: 367.25
  Hydrophobic surface: 509.861  Hydrophilic surface: 136.82
 
 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:


MMs00410904
ASINEX-ZINC04949765