ENAMINE-ZINC02106053

MMsINC code: MMs01247991

• Type: Neutral
• Formula: C₁₇H₁₇NO₈
• SMILES: O1c2c(ccc(OCC(=O)NC(CCC(O)=O)C(O)=O)c2)C(=CC1=O)C
• InChI: InChI=1/C17H17NO8/c1-9-6-16(22)26-13-7-10(2-3-11(9)13)25-8-14(19)18-12(17(23)24)4-5-15(20)21/h2-3,6-7,12H,4-5,8H2,1H3,(H,18,19)(H,20,21)(H,23,24)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=79.1814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.322 g/mol
• logS: -3.39972
• SlogP: 0.8219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441732
• Sterimol/B1: 2.55523
• Sterimol/B2: 3.42037
• Sterimol/B3: 4.60981
• Sterimol/B4: 6.65856
• Sterimol/L: 18.0901

Surface and Volume Properties

• Accessible surface: 618.133
• Positive charged surface: 351.504
• Negative charged surface: 266.629
• Volume: 313.75
• Hydrophobic surface: 316.206
• Hydrophilic surface: 301.927

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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