ANALYTICONDISCOVERY-ZINC03840065

MMsINC code: MMs00026970

• Type: Neutral
• Formula: C₂₂H₃₅N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H35N3O7/c1-12(2)7-15(20(23)31)25-21(32)13-8-14(19(30)16(26)9-13)24-17(27)10-22(11-18(28)29)5-3-4-6-22/h8,12,14-16,19,26,30H,3-7,9-11H2,1-2H3,(H2,23,31)(H,24,27)(H,25,32)(H,28,29)/t14-,15-,16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=90.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.536 g/mol
• logS: -3.83504
• SlogP: -0.0355
• Reactive groups: 0

Topological Properties

• Globularity: 0.10453
• Sterimol/B1: 3.39887
• Sterimol/B2: 3.78121
• Sterimol/B3: 6.13058
• Sterimol/B4: 8.84068
• Sterimol/L: 17.9587

Surface and Volume Properties

• Accessible surface: 751.861
• Positive charged surface: 521.663
• Negative charged surface: 230.198
• Volume: 425.75
• Hydrophobic surface: 396.931
• Hydrophilic surface: 354.93

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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