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IBS-ZINC01318541

 MMsINC code: MMs01767128
Type: Ionized
Formula: C17H25N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2c([nH]cc2CC(OC)=O)ccc1
InChI:   InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-15-6-4-5-14-17(15)12(8-19-14)7-16(21)22-3/h4-6,8,11,13,18-20H,7,9-10H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -2.36279  SlogP: 0.59487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751911  Sterimol/B1: 3.23934  Sterimol/B2: 3.87357  Sterimol/B3: 4.76606
  Sterimol/B4: 7.47671  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 590.638  Positive charged surface: 444.255  Negative charged surface: 142.499  Volume: 321
  Hydrophobic surface: 437.368  Hydrophilic surface: 153.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01767127
IBS-ZINC01318541