IBS-ZINC03881903

MMsINC code: MMs01871501

• Type: Neutral
• Formula: C₁₈H₁₇NO₆
• SMILES: O1C2C=CC13C(C2C(O)=O)C(=O)N(C3)C(C)c1cc2OCOc2cc1
• InChI: InChI=1/C18H17NO6/c1-9(10-2-3-11-13(6-10)24-8-23-11)19-7-18-5-4-12(25-18)14(17(21)22)15(18)16(19)20/h2-6,9,12,14-15H,7-8H2,1H3,(H,21,22)/t9-,12+,14-,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=130.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.335 g/mol
• logS: -2.31111
• SlogP: 1.4384
• Reactive groups: 0

Topological Properties

• Globularity: 0.175663
• Sterimol/B1: 2.10324
• Sterimol/B2: 3.37179
• Sterimol/B3: 4.64116
• Sterimol/B4: 8.007
• Sterimol/L: 13.807

Surface and Volume Properties

• Accessible surface: 531.032
• Positive charged surface: 347.715
• Negative charged surface: 183.317
• Volume: 296.75
• Hydrophobic surface: 306.202
• Hydrophilic surface: 224.83

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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