CHEMDIV-ZINC00191399

MMsINC code: MMs00837422

• Type: Neutral
• Formula: C₁₅H₁₅NO₆
• SMILES: Oc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1C(O)=O
• InChI: InChI=1/C15H15NO6/c17-12-7-8(5-6-11(12)15(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10,17H,3-4H2,(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=63.5918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.286 g/mol
• logS: -1.12172
• SlogP: 1.6959
• Reactive groups: 0

Topological Properties

• Globularity: 0.073311
• Sterimol/B1: 2.39373
• Sterimol/B2: 4.37163
• Sterimol/B3: 4.55241
• Sterimol/B4: 4.88942
• Sterimol/L: 15.7472

Surface and Volume Properties

• Accessible surface: 513.61
• Positive charged surface: 322.008
• Negative charged surface: 191.601
• Volume: 264.125
• Hydrophobic surface: 249.946
• Hydrophilic surface: 263.664

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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