PUBCHEM-ZINC06380112

MMsINC code: MMs03693700

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1ccc(O)cc1
• InChI: InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(16-9-11-18(27)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-19(15-17)31-3/h6-12,15,21,27,29H,4-5,13-14H2,1-3H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=102.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.10334
• SlogP: 3.4164
• Reactive groups: 1

Topological Properties

• Globularity: 0.104953
• Sterimol/B1: 2.7326
• Sterimol/B2: 4.81893
• Sterimol/B3: 6.015
• Sterimol/B4: 6.66758
• Sterimol/L: 18.8664

Surface and Volume Properties

• Accessible surface: 693.212
• Positive charged surface: 472.815
• Negative charged surface: 220.397
• Volume: 413.75
• Hydrophobic surface: 489.357
• Hydrophilic surface: 203.855

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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