AURORAFEINCHEMIE-ZINC02097080

MMsINC code: MMs00449723

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2C)C(=CC1=O)CCC
• InChI: InChI=1/C24H25NO6/c1-4-8-17-13-20(26)31-22-14(2)19(12-11-18(17)22)30-15(3)23(27)25-21(24(28)29)16-9-6-5-7-10-16/h5-7,9-13,15,21H,4,8H2,1-3H3,(H,25,27)(H,28,29)/t15-,21+/m1/s1

Potential Energy
Epot(MMFF94)=124.2 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -6.60621
• SlogP: 3.90242
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553192
• Sterimol/B1: 1.98429
• Sterimol/B2: 4.39615
• Sterimol/B3: 4.83746
• Sterimol/B4: 9.15034
• Sterimol/L: 19.1987

Surface and Volume Properties

• Accessible surface: 719.044
• Positive charged surface: 423.591
• Negative charged surface: 295.453
• Volume: 401.375
• Hydrophobic surface: 504.877
• Hydrophilic surface: 214.167

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