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IFLAB-ZINC02700773

 MMsINC code: MMs01996099
Type: Ionized
Formula: C20H21N2O5-
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C20H22N2O5/c23-13(11-21-16(20(26)27)9-10-19(24)25)12-22-17-7-3-1-5-14(17)15-6-2-4-8-18(15)22/h1-8,13,16,21,23H,9-12H2,(H,24,25)(H,26,27)/p-1/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.397 g/mol  logS: -3.55175  SlogP: -1.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451714  Sterimol/B1: 2.60627  Sterimol/B2: 3.37513  Sterimol/B3: 3.92025
  Sterimol/B4: 8.16865  Sterimol/L: 15.7958 
 
 Surface and Volume Properties
  Accessible surface: 613.881  Positive charged surface: 318.998  Negative charged surface: 284.58  Volume: 346.5
  Hydrophobic surface: 399.282  Hydrophilic surface: 214.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs01996098
IFLAB-ZINC02700773