KEYORGANICS-ZINC04106683

MMsINC code: MMs02123524

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₇
• SMILES: Oc1ccc(cc1)CC(Nc1nc(NC(C(C)C)C(O)=O)c([N+](=O)[O-])cc1)C(O)=O
• InChI: InChI=1/C19H22N4O7/c1-10(2)16(19(27)28)22-17-14(23(29)30)7-8-15(21-17)20-13(18(25)26)9-11-3-5-12(24)6-4-11/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,26)(H,27,28)(H2,20,21,22)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=110.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.406 g/mol
• logS: -3.32226
• SlogP: 2.32427
• Reactive groups: 0

Topological Properties

• Globularity: 0.19173
• Sterimol/B1: 2.27328
• Sterimol/B2: 5.29219
• Sterimol/B3: 6.54191
• Sterimol/B4: 7.85276
• Sterimol/L: 14.6239

Surface and Volume Properties

• Accessible surface: 654.117
• Positive charged surface: 360.487
• Negative charged surface: 293.63
• Volume: 366.125
• Hydrophobic surface: 321.007
• Hydrophilic surface: 333.11

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1