ANALYTICONDISCOVERY-ZINC03840133

MMsINC code: MMs00027023

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₆
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C24H28N4O6/c1-13-2-6-16(7-3-13)26-24(34)28-18-11-15(12-20(30)21(18)31)23(33)27-19(22(25)32)10-14-4-8-17(29)9-5-14/h2-9,11,18-21,29-31H,10,12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)/t18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=92.1127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.51 g/mol
• logS: -3.96175
• SlogP: 0.45539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875723
• Sterimol/B1: 3.54382
• Sterimol/B2: 4.31135
• Sterimol/B3: 5.49631
• Sterimol/B4: 8.3121
• Sterimol/L: 20.4816

Surface and Volume Properties

• Accessible surface: 777.668
• Positive charged surface: 485.351
• Negative charged surface: 292.318
• Volume: 431.625
• Hydrophobic surface: 459.576
• Hydrophilic surface: 318.092

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0