AURORAFEINCHEMIE-ZINC02155790

MMsINC code: MMs00451826

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2)C(=CC1=O)CCC
• InChI: InChI=1/C24H25NO6/c1-3-7-17-13-22(26)31-21-14-18(10-11-19(17)21)30-15(2)23(27)25-20(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13-15,20H,3,7,12H2,1-2H3,(H,25,27)(H,28,29)/t15-,20+/m1/s1

Potential Energy
Epot(MMFF94)=112.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -6.50721
• SlogP: 3.36847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0735795
• Sterimol/B1: 2.1504
• Sterimol/B2: 5.19142
• Sterimol/B3: 6.52131
• Sterimol/B4: 7.60922
• Sterimol/L: 19.331

Surface and Volume Properties

• Accessible surface: 706.151
• Positive charged surface: 407.749
• Negative charged surface: 298.402
• Volume: 400.75
• Hydrophobic surface: 475.907
• Hydrophilic surface: 230.244

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