SIAL-ZINC00643203

MMsINC code: MMs03913653

• Type: Ionized
• Formula: C₂₀H₁₈NO₆-
• SMILES: O1C(Cc2c(c(O)c(cc2)C(=O)NC(Cc2ccccc2)C(=O)[O-])C1=O)C
• InChI: InChI=1/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/t11-,15-/m0/s1

Potential Energy
Epot(MMFF94)=87.6072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.365 g/mol
• logS: -4.14753
• SlogP: 0.58454
• Reactive groups: 0

Topological Properties

• Globularity: 0.119254
• Sterimol/B1: 3.54465
• Sterimol/B2: 5.07264
• Sterimol/B3: 5.28261
• Sterimol/B4: 6.52436
• Sterimol/L: 15.3873

Surface and Volume Properties

• Accessible surface: 609.42
• Positive charged surface: 345.801
• Negative charged surface: 263.618
• Volume: 335.125
• Hydrophobic surface: 403.768
• Hydrophilic surface: 205.652

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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