PUBCHEM-ZINC01999433

MMsINC code: MMs02841842

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₅
• SMILES: O=C1N(c2c(CCC1NC(CCCCN)C(O)=O)cccc2)CC(O)=O
• InChI: InChI=1/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=99.1996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.414 g/mol
• logS: -1.92191
• SlogP: 0.59077
• Reactive groups: 0

Topological Properties

• Globularity: 0.161268
• Sterimol/B1: 2.5175
• Sterimol/B2: 4.4061
• Sterimol/B3: 5.40584
• Sterimol/B4: 8.02633
• Sterimol/L: 16.1124

Surface and Volume Properties

• Accessible surface: 617.627
• Positive charged surface: 414.61
• Negative charged surface: 203.016
• Volume: 339.875
• Hydrophobic surface: 350.233
• Hydrophilic surface: 267.394

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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