NCID-ZINC05217536

MMsINC code: MMs02449881

• Type: Neutral
• Formula: C₁₅H₁₄O₄
• SMILES: OC(=O)C1(C2CC(C=C2)C1C(O)=O)c1ccccc1
• InChI: InChI=1/C15H14O4/c16-13(17)12-9-6-7-11(8-9)15(12,14(18)19)10-4-2-1-3-5-10/h1-7,9,11-12H,8H2,(H,16,17)(H,18,19)/t9-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=123.884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.273 g/mol
• logS: -1.74887
• SlogP: 1.9157
• Reactive groups: 0

Topological Properties

• Globularity: 0.317707
• Sterimol/B1: 3.2082
• Sterimol/B2: 3.87017
• Sterimol/B3: 4.66787
• Sterimol/B4: 5.63795
• Sterimol/L: 11.0889

Surface and Volume Properties

• Accessible surface: 418.897
• Positive charged surface: 263.529
• Negative charged surface: 155.369
• Volume: 232
• Hydrophobic surface: 267.3
• Hydrophilic surface: 151.597

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