AURORAFEINCHEMIE-ZINC02146388

MMsINC code: MMs00451535

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2C)C(=CC1=O)CCC
• InChI: InChI=1/C24H25NO6/c1-3-7-17-13-22(27)31-23-15(2)20(11-10-18(17)23)30-14-21(26)25-19(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13,19H,3,7,12,14H2,1-2H3,(H,25,26)(H,28,29)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=112.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -6.34047
• SlogP: 3.28839
• Reactive groups: 0

Topological Properties

• Globularity: 0.103919
• Sterimol/B1: 2.30711
• Sterimol/B2: 3.35076
• Sterimol/B3: 6.71076
• Sterimol/B4: 8.34157
• Sterimol/L: 17.638

Surface and Volume Properties

• Accessible surface: 722.527
• Positive charged surface: 436.482
• Negative charged surface: 286.046
• Volume: 400.125
• Hydrophobic surface: 517.347
• Hydrophilic surface: 205.18

Pharmacophoric Properties

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