NCID-ZINC05579679

MMsINC code: MMs02477706

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(C(=O)C(NC(=O)CCCCCCC(=O)NO)Cc1ccccc1)C
• InChI: InChI=1/C18H26N2O5/c1-25-18(23)15(13-14-9-5-4-6-10-14)19-16(21)11-7-2-3-8-12-17(22)20-24/h4-6,9-10,15,24H,2-3,7-8,11-13H2,1H3,(H,19,21)(H,20,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=75.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.28042
• SlogP: 1.73287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0395155
• Sterimol/B1: 2.02171
• Sterimol/B2: 3.45662
• Sterimol/B3: 3.68986
• Sterimol/B4: 10.9576
• Sterimol/L: 19.503

Surface and Volume Properties

• Accessible surface: 681.7
• Positive charged surface: 477.261
• Negative charged surface: 204.439
• Volume: 344.875
• Hydrophobic surface: 491.666
• Hydrophilic surface: 190.034

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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