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AURORAFEINCHEMIE-ZINC05483744

 MMsINC code: MMs00475753
Type: Ionized
Formula: C20H24N3O6-
SMILES:   O1N=C(CC1(CC(=O)[O-])C(=O)NC1CCCCC1)c1ccc(OCC(=O)N)cc1
InChI:   InChI=1/C20H25N3O6/c21-17(24)12-28-15-8-6-13(7-9-15)16-10-20(29-23-16,11-18(25)26)19(27)22-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H2,21,24)(H,22,27)(H,25,26)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -4.05896  SlogP: 0.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556436  Sterimol/B1: 2.34934  Sterimol/B2: 4.42555  Sterimol/B3: 5.13459
  Sterimol/B4: 7.12018  Sterimol/L: 20.0582 
 
 Surface and Volume Properties
  Accessible surface: 685.188  Positive charged surface: 421.291  Negative charged surface: 263.897  Volume: 368.5
  Hydrophobic surface: 419.367  Hydrophilic surface: 265.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00475752
AURORAFEINCHEMIE-ZINC05483744