AURORAFEINCHEMIE-ZINC02147491

MMsINC code: MMs00451583

• Type: Neutral
• Formula: C₂₄H₂₃NO₆
• SMILES: O1c2cc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)ccc2C2=C(CCC2)C1=O
• InChI: InChI=1/C24H23NO6/c1-14(22(26)25-20(23(27)28)12-15-6-3-2-4-7-15)30-16-10-11-18-17-8-5-9-19(17)24(29)31-21(18)13-16/h2-4,6-7,10-11,13-14,20H,5,8-9,12H2,1H3,(H,25,26)(H,27,28)/t14-,20+/m1/s1

Potential Energy
Epot(MMFF94)=118.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.449 g/mol
• logS: -5.9069
• SlogP: 3.12247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609473
• Sterimol/B1: 4.02632
• Sterimol/B2: 4.18505
• Sterimol/B3: 5.04941
• Sterimol/B4: 7.30954
• Sterimol/L: 19.3356

Surface and Volume Properties

• Accessible surface: 680.622
• Positive charged surface: 403.983
• Negative charged surface: 276.639
• Volume: 392.5
• Hydrophobic surface: 482.104
• Hydrophilic surface: 198.518

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