ANALYTICONDISCOVERY-ZINC03840035

MMsINC code: MMs00026947

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C18H27N3O7/c19-13(23)9-20-17(28)10-5-11(16(27)12(22)6-10)21-14(24)7-18(8-15(25)26)3-1-2-4-18/h5,11-12,16,22,27H,1-4,6-9H2,(H2,19,23)(H,20,28)(H,21,24)(H,25,26)/t11-,12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=73.1562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.428 g/mol
• logS: -2.27562
• SlogP: -1.4502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656446
• Sterimol/B1: 2.18989
• Sterimol/B2: 2.73314
• Sterimol/B3: 4.77166
• Sterimol/B4: 8.75916
• Sterimol/L: 17.7558

Surface and Volume Properties

• Accessible surface: 659.515
• Positive charged surface: 465.226
• Negative charged surface: 194.289
• Volume: 357.875
• Hydrophobic surface: 305.429
• Hydrophilic surface: 354.086

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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