PUBCHEM-ZINC05162610

MMsINC code: MMs03218105

• Type: Ionized
• Formula: C₁₉H₁₈NO₆-
• SMILES: O1C(C(=O)[O-])C(O)C(O)C(O)C1Nc1cc2Cc3c(-c2cc1)cccc3
• InChI: InChI=1/C19H19NO6/c21-14-15(22)17(19(24)25)26-18(16(14)23)20-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-18,20-23H,7H2,(H,24,25)/p-1/t14-,15-,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=105.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.354 g/mol
• logS: -3.89948
• SlogP: -0.77283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240678
• Sterimol/B1: 3.03115
• Sterimol/B2: 3.12728
• Sterimol/B3: 4.71919
• Sterimol/B4: 4.79989
• Sterimol/L: 17.5985

Surface and Volume Properties

• Accessible surface: 578.405
• Positive charged surface: 323.779
• Negative charged surface: 243.427
• Volume: 317
• Hydrophobic surface: 373.081
• Hydrophilic surface: 205.324

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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