CHEMDIV-ZINC03656871

MMsINC code: MMs00915231

• Type: Neutral
• Formula: C₁₅H₁₅NO₄
• SMILES: Oc1ccccc1NC(=O)C1C2CC(C=C2)C1C(O)=O
• InChI: InChI=1/C15H15NO4/c17-11-4-2-1-3-10(11)16-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13,17H,7H2,(H,16,18)(H,19,20)/t8-,9+,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=79.4866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.288 g/mol
• logS: -1.5655
• SlogP: 1.8536
• Reactive groups: 0

Topological Properties

• Globularity: 0.105994
• Sterimol/B1: 3.11158
• Sterimol/B2: 3.17197
• Sterimol/B3: 4.60145
• Sterimol/B4: 6.25999
• Sterimol/L: 13.3479

Surface and Volume Properties

• Accessible surface: 473.118
• Positive charged surface: 299.035
• Negative charged surface: 174.083
• Volume: 249.875
• Hydrophobic surface: 302.678
• Hydrophilic surface: 170.44

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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