PUBCHEM-ZINC05091426

MMsINC code: MMs03198366

• Type: Neutral
• Formula: C₁₆H₁₅NO₅
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C16H15NO5/c18-14(17-11-4-2-1-3-10(11)15(19)20)12-8-5-6-9(7-8)13(12)16(21)22/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=75.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.298 g/mol
• logS: -1.89685
• SlogP: 1.8462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886757
• Sterimol/B1: 3.2847
• Sterimol/B2: 3.37328
• Sterimol/B3: 4.20635
• Sterimol/B4: 6.26598
• Sterimol/L: 13.985

Surface and Volume Properties

• Accessible surface: 499.015
• Positive charged surface: 308.932
• Negative charged surface: 190.083
• Volume: 268.375
• Hydrophobic surface: 293.586
• Hydrophilic surface: 205.429

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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