NCID-ZINC01645057

MMsINC code: MMs02286050

• Type: Ionized
• Formula: C₂₀H₁₆NO₇-
• SMILES: O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(=O)[O-])c1cc2OCOc2cc1
• InChI: InChI=1/C20H17NO7/c22-18-6-3-13(20(23)24)21(18)19(11-1-4-14-16(7-11)27-9-25-14)12-2-5-15-17(8-12)28-10-26-15/h1-2,4-5,7-8,13,19H,3,6,9-10H2,(H,23,24)/p-1/t13-/m1/s1

Potential Energy
Epot(MMFF94)=76.6552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.348 g/mol
• logS: -3.59194
• SlogP: 1.0698
• Reactive groups: 0

Topological Properties

• Globularity: 0.157421
• Sterimol/B1: 2.96114
• Sterimol/B2: 4.80362
• Sterimol/B3: 5.21945
• Sterimol/B4: 7.4641
• Sterimol/L: 14.7172

Surface and Volume Properties

• Accessible surface: 574.454
• Positive charged surface: 347.553
• Negative charged surface: 226.901
• Volume: 330
• Hydrophobic surface: 367.825
• Hydrophilic surface: 206.629

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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