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MMsINC code: MMs02356391

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

OC(C(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14,16H,(H,17,18)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8709 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.85567	SlogP: 2.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0910969	Sterimol/B1: 3.08896	Sterimol/B2: 3.71014	Sterimol/B3: 3.71852
Sterimol/B4: 3.78729	Sterimol/L: 14.2578

Surface and Volume Properties
Accessible surface: 442.552	Positive charged surface: 246.024	Negative charged surface: 196.528	Volume: 233.875
Hydrophobic surface: 352.936	Hydrophilic surface: 89.616

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

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

MMs02356392
NCID-ZINC01733997