PUBCHEM-ZINC05503510

MMsINC code: MMs03290226

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C17H20N4O5/c1-11(16(23)24)20-15(22)14(7-13-8-18-10-19-13)21-17(25)26-9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,19)(H,20,22)(H,21,25)(H,23,24)/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=52.5701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.37 g/mol
• logS: -2.68996
• SlogP: 1.10287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502048
• Sterimol/B1: 2.45248
• Sterimol/B2: 2.66625
• Sterimol/B3: 4.18057
• Sterimol/B4: 8.34097
• Sterimol/L: 18.6184

Surface and Volume Properties

• Accessible surface: 624.049
• Positive charged surface: 408.983
• Negative charged surface: 215.065
• Volume: 331.5
• Hydrophobic surface: 392.789
• Hydrophilic surface: 231.26

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1