IBS-ZINC02091446

MMsINC code: MMs01782352

• Type: Neutral
• Formula: C₂₀H₁₉NO₅
• SMILES: O1C2C=CC13C(C2C(O)=O)C(=O)N1C3C2C(OCC2)c2cc(ccc12)C
• InChI: InChI=1/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10-,13+,14-,15-,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=87.1765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.374 g/mol
• logS: -3.25066
• SlogP: 1.92132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613231
• Sterimol/B1: 3.32581
• Sterimol/B2: 3.36532
• Sterimol/B3: 3.44772
• Sterimol/B4: 7.19678
• Sterimol/L: 15.4193

Surface and Volume Properties

• Accessible surface: 544.259
• Positive charged surface: 356.104
• Negative charged surface: 188.155
• Volume: 314.5
• Hydrophobic surface: 382.074
• Hydrophilic surface: 162.185

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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