AURORAFEINCHEMIE-ZINC02107854

MMsINC code: MMs00450236

• Type: Neutral
• Formula: C₂₄H₂₃NO₆
• SMILES: O1c2cc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)ccc2C2=C(CCCC2)C1=O
• InChI: InChI=1/C24H23NO6/c1-14(22(26)25-21(23(27)28)15-7-3-2-4-8-15)30-16-11-12-18-17-9-5-6-10-19(17)24(29)31-20(18)13-16/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3,(H,25,26)(H,27,28)/t14-,21-/m0/s1

Potential Energy
Epot(MMFF94)=118.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.449 g/mol
• logS: -6.36065
• SlogP: 3.7381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462514
• Sterimol/B1: 1.969
• Sterimol/B2: 3.66175
• Sterimol/B3: 5.97524
• Sterimol/B4: 6.12499
• Sterimol/L: 19.6194

Surface and Volume Properties

• Accessible surface: 689.198
• Positive charged surface: 407.437
• Negative charged surface: 281.761
• Volume: 388.125
• Hydrophobic surface: 495.756
• Hydrophilic surface: 193.442

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