CHEMDIV-ZINC00191395

MMsINC code: MMs00837420

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=59.7282 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: 0.148632
• Sterimol/B1: 3.83186
• Sterimol/B2: 3.88468
• Sterimol/B3: 4.62575
• Sterimol/B4: 4.72153
• Sterimol/L: 13.7357

Surface and Volume Properties

• Accessible surface: 507.983
• Positive charged surface: 320.604
• Negative charged surface: 187.379
• Volume: 266
• Hydrophobic surface: 252.343
• Hydrophilic surface: 255.64

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