NCID-ZINC01708530

MMsINC code: MMs02336345

• Type: Neutral
• Formula: C₁₈H₁₉NO₆
• SMILES: O1c2cc(ccc2OC1)C12CC(=O)CCC1NC(=O)C2C(OCC)=O
• InChI: InChI=1/C18H19NO6/c1-2-23-17(22)15-16(21)19-14-6-4-11(20)8-18(14,15)10-3-5-12-13(7-10)25-9-24-12/h3,5,7,14-15H,2,4,6,8-9H2,1H3,(H,19,21)/t14-,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=86.7791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.351 g/mol
• logS: -2.3832
• SlogP: 1.0838
• Reactive groups: 0

Topological Properties

• Globularity: 0.214589
• Sterimol/B1: 2.31696
• Sterimol/B2: 3.25101
• Sterimol/B3: 5.96057
• Sterimol/B4: 7.86773
• Sterimol/L: 15.2887

Surface and Volume Properties

• Accessible surface: 531.875
• Positive charged surface: 350.858
• Negative charged surface: 181.017
• Volume: 302.125
• Hydrophobic surface: 340.106
• Hydrophilic surface: 191.769

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1