AURORAFEINCHEMIE-ZINC02147051

MMsINC code: MMs00451570

• Type: Neutral
• Formula: C₂₃H₂₁NO₆
• SMILES: O1c2cc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)ccc2C2=C(CCC2)C1=O
• InChI: InChI=1/C23H21NO6/c1-13(21(25)24-20(22(26)27)14-6-3-2-4-7-14)29-15-10-11-17-16-8-5-9-18(16)23(28)30-19(17)12-15/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,24,25)(H,26,27)/t13-,20+/m1/s1

Potential Energy
Epot(MMFF94)=122.061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.422 g/mol
• logS: -5.84543
• SlogP: 3.348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413048
• Sterimol/B1: 2.34139
• Sterimol/B2: 4.61113
• Sterimol/B3: 5.02344
• Sterimol/B4: 6.29634
• Sterimol/L: 20.463

Surface and Volume Properties

• Accessible surface: 671.084
• Positive charged surface: 390.178
• Negative charged surface: 280.905
• Volume: 374.875
• Hydrophobic surface: 474.059
• Hydrophilic surface: 197.025

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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