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MMsINC code: MMs03951079

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C)c1ccc2c(cccc2)c1\C=C\C(O)=O

InChI:

InChI=1/C14H12O3/c1-17-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3808 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.78836	SlogP: 2.9462	Reactive groups: 0

Topological Properties
Globularity: 0.0343502	Sterimol/B1: 2.01912	Sterimol/B2: 2.50159	Sterimol/B3: 2.87487
Sterimol/B4: 7.7414	Sterimol/L: 12.771

Surface and Volume Properties
Accessible surface: 442.317	Positive charged surface: 261.167	Negative charged surface: 170.079	Volume: 221
Hydrophobic surface: 338.655	Hydrophilic surface: 103.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03951080
VITASM-ZINC02504985