NANOSIN-ZINC04745555

MMsINC code: MMs02210882

• Type: Neutral
• Formula: C₁₇H₂₃NO₇
• SMILES: O1C(CO)C(O)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C17H23NO7/c1-10(20)18-14-16(24-11(2)21)15(22)13(8-19)25-17(14)23-9-12-6-4-3-5-7-12/h3-7,13-17,19,22H,8-9H2,1-2H3,(H,18,20)/t13-,14-,15-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=79.1452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.371 g/mol
• logS: -1.86367
• SlogP: -0.0159
• Reactive groups: 0

Topological Properties

• Globularity: 0.31224
• Sterimol/B1: 2.04413
• Sterimol/B2: 3.26085
• Sterimol/B3: 6.06666
• Sterimol/B4: 10.7042
• Sterimol/L: 14.065

Surface and Volume Properties

• Accessible surface: 613.354
• Positive charged surface: 393.893
• Negative charged surface: 219.461
• Volume: 326.75
• Hydrophobic surface: 447.41
• Hydrophilic surface: 165.944

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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