ANALYTICONDISCOVERY-ZINC05414142

MMsINC code: MMs00036903

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₆
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H29N5O6/c1-14(33)15-5-4-6-18(9-15)30-27(38)32-21-10-16(12-23(34)24(21)35)26(37)31-22(25(28)36)11-17-13-29-20-8-3-2-7-19(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)=101.146 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: 0.175586
• Sterimol/B1: 3.4197
• Sterimol/B2: 3.97401
• Sterimol/B3: 7.45817
• Sterimol/B4: 10.6209
• Sterimol/L: 16.884

Surface and Volume Properties

• Accessible surface: 832.512
• Positive charged surface: 498.737
• Negative charged surface: 329.66
• Volume: 475.875
• Hydrophobic surface: 487.407
• Hydrophilic surface: 345.105

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