ANALYTICONDISCOVERY-ZINC04151723

MMsINC code: MMs00029500

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₆
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C(=O)C)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H29N5O6/c1-14(33)15-6-8-18(9-7-15)30-27(38)32-21-10-16(12-23(34)24(21)35)26(37)31-22(25(28)36)11-17-13-29-20-5-3-2-4-19(17)20/h2-10,13,21-24,29,34-35H,11-12H2,1H3,(H2,28,36)(H,31,37)(H2,30,32,38)/t21-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=104.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.558 g/mol
• logS: -4.45195
• SlogP: 1.12527
• Reactive groups: 0

Topological Properties

• Globularity: 0.139863
• Sterimol/B1: 4.22854
• Sterimol/B2: 5.16211
• Sterimol/B3: 6.56965
• Sterimol/B4: 9.02172
• Sterimol/L: 18.7445

Surface and Volume Properties

• Accessible surface: 832.058
• Positive charged surface: 501.663
• Negative charged surface: 326.032
• Volume: 475.625
• Hydrophobic surface: 484.954
• Hydrophilic surface: 347.104

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: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0