AURORAFEINCHEMIE-ZINC02122464

MMsINC code: MMs00450844

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₇
• SMILES: O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(O)=O)c2)C(=CC1=O)C
• InChI: InChI=1/C20H24N2O7/c1-4-11(2)19(20(26)27)22-16(23)9-21-17(24)10-28-13-5-6-14-12(3)7-18(25)29-15(14)8-13/h5-8,11,19H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)(H,26,27)/t11-,19-/m0/s1

Potential Energy
Epot(MMFF94)=113.813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.419 g/mol
• logS: -4.73873
• SlogP: 1.1194
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185581
• Sterimol/B1: 2.46129
• Sterimol/B2: 3.90182
• Sterimol/B3: 4.48644
• Sterimol/B4: 5.45581
• Sterimol/L: 22.9031

Surface and Volume Properties

• Accessible surface: 693.473
• Positive charged surface: 428.058
• Negative charged surface: 265.415
• Volume: 370.75
• Hydrophobic surface: 412.828
• Hydrophilic surface: 280.645

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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