AURORAFEINCHEMIE-ZINC02152528

MMsINC code: MMs00451732

• Type: Ionized
• Formula: C₂₂H₂₀NO₇-
• SMILES: O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(Cc2ccc(O)cc2)C(=O)[O-])C1=O
• InChI: InChI=1/C22H21NO7/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)23-18(21(26)27)9-13-3-5-14(24)6-4-13/h3-8,10,18,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=87.3553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.402 g/mol
• logS: -4.93957
• SlogP: 0.96077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868717
• Sterimol/B1: 3.4601
• Sterimol/B2: 4.00722
• Sterimol/B3: 4.35129
• Sterimol/B4: 8.74755
• Sterimol/L: 17.0644

Surface and Volume Properties

• Accessible surface: 662.072
• Positive charged surface: 395.54
• Negative charged surface: 266.532
• Volume: 371
• Hydrophobic surface: 450.285
• Hydrophilic surface: 211.787

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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