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MMsINC code: MMs02548310

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(Cc1ccccc1CC(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9039 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23403	SlogP: 3.15907	Reactive groups: 0

Topological Properties
Globularity: 0.0401967	Sterimol/B1: 2.69211	Sterimol/B2: 3.48316	Sterimol/B3: 5.09362
Sterimol/B4: 5.51237	Sterimol/L: 13.7216

Surface and Volume Properties
Accessible surface: 474.291	Positive charged surface: 261.706	Negative charged surface: 212.585	Volume: 239.125
Hydrophobic surface: 381.132	Hydrophilic surface: 93.159

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

MMs02548311
OAKWOOD-ZINC04240750