ANALYTICONDISCOVERY-ZINC04221653

MMsINC code: MMs00030011

• Type: Neutral
• Formula: C₂₁H₃₆N₄O₈
• SMILES: OC1C(N(NC(OC(C)C)=O)C(OC(C)C)=O)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C21H36N4O8/c1-10(2)7-14(18(22)28)23-19(29)13-8-15(17(27)16(26)9-13)25(21(31)33-12(5)6)24-20(30)32-11(3)4/h8,10-12,14-17,26-27H,7,9H2,1-6H3,(H2,22,28)(H,23,29)(H,24,30)/t14-,15-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=78.0141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.539 g/mol
• logS: -3.55573
• SlogP: 0.3197
• Reactive groups: 0

Topological Properties

• Globularity: 0.115074
• Sterimol/B1: 2.2116
• Sterimol/B2: 5.87419
• Sterimol/B3: 6.45354
• Sterimol/B4: 8.07381
• Sterimol/L: 17.8153

Surface and Volume Properties

• Accessible surface: 765.094
• Positive charged surface: 509.008
• Negative charged surface: 256.086
• Volume: 443.625
• Hydrophobic surface: 382.551
• Hydrophilic surface: 382.543

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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