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MMsINC code: MMs03284329

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

Oc1ccccc1C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.166 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.57818	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.339691	Sterimol/B1: 2.26518	Sterimol/B2: 3.78658	Sterimol/B3: 4.43824
Sterimol/B4: 7.73285	Sterimol/L: 11.4553

Surface and Volume Properties
Accessible surface: 454.183	Positive charged surface: 259.706	Negative charged surface: 194.477	Volume: 235
Hydrophobic surface: 330.242	Hydrophilic surface: 123.941

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03284330
PUBCHEM-ZINC05489135