NCID-ZINC05664211

MMsINC code: MMs02484964

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₆
• SMILES: O1C(CCNC(Oc2ccccc2)=O)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C18H21N3O6/c1-11-10-21(17(24)20-16(11)23)15-9-13(22)14(27-15)7-8-19-18(25)26-12-5-3-2-4-6-12/h2-6,10,13-15,22H,7-9H2,1H3,(H,19,25)(H,20,23,24)/t13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=31.9843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.381 g/mol
• logS: -2.67894
• SlogP: 1.0966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531007
• Sterimol/B1: 2.3589
• Sterimol/B2: 2.47626
• Sterimol/B3: 4.9851
• Sterimol/B4: 8.71733
• Sterimol/L: 18.8762

Surface and Volume Properties

• Accessible surface: 652.637
• Positive charged surface: 413.688
• Negative charged surface: 238.949
• Volume: 339.5
• Hydrophobic surface: 437.938
• Hydrophilic surface: 214.699

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1