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PUBCHEM-ZINC05353343

 MMsINC code: MMs03246091
Type: Ionized
Formula: C16H23N2O4+
SMILES:   Oc1c2[nH]c(cc2c(cc1)C(O)C[NH2+]C(C)(C)C)C(OC)=O
InChI:   InChI=1/C16H22N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,13,17-20H,8H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -2.34268  SlogP: 1.1509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591083  Sterimol/B1: 3.22842  Sterimol/B2: 4.42382  Sterimol/B3: 4.98358
  Sterimol/B4: 5.41198  Sterimol/L: 17.1774 
 
 Surface and Volume Properties
  Accessible surface: 576.148  Positive charged surface: 404.045  Negative charged surface: 167.258  Volume: 304.875
  Hydrophobic surface: 363.653  Hydrophilic surface: 212.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03246090
PUBCHEM-ZINC05353343