PUBCHEM-ZINC06031850

MMsINC code: MMs03504482

• Type: Neutral
• Formula: C₂₀H₁₉NO₇
• SMILES: O1C(C)C(O)c2c(c(O)c(cc2)C(=O)NC(Cc2ccccc2)C(O)=O)C1=O
• InChI: InChI=1/C20H19NO7/c1-10-16(22)12-7-8-13(17(23)15(12)20(27)28-10)18(24)21-14(19(25)26)9-11-5-3-2-4-6-11/h2-8,10,14,16,22-23H,9H2,1H3,(H,21,24)(H,25,26)/t10-,14+,16-/m1/s1

Potential Energy
Epot(MMFF94)=120.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.372 g/mol
• logS: -3.62307
• SlogP: 1.50567
• Reactive groups: 0

Topological Properties

• Globularity: 0.116828
• Sterimol/B1: 3.50736
• Sterimol/B2: 4.34658
• Sterimol/B3: 4.93649
• Sterimol/B4: 7.38629
• Sterimol/L: 14.9198

Surface and Volume Properties

• Accessible surface: 610.76
• Positive charged surface: 353.129
• Negative charged surface: 257.631
• Volume: 341.625
• Hydrophobic surface: 348.621
• Hydrophilic surface: 262.139

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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