MMsINC Database Search


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MMsINC code: MMs02791415

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

OCc1ccccc1-c1ccc(cc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5794 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.61315	SlogP: 2.73937	Reactive groups: 0

Topological Properties
Globularity: 0.059276	Sterimol/B1: 2.68703	Sterimol/B2: 3.53538	Sterimol/B3: 3.57229
Sterimol/B4: 6.09577	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 471.643	Positive charged surface: 283.934	Negative charged surface: 183.525	Volume: 238.625
Hydrophobic surface: 321.516	Hydrophilic surface: 150.127

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02791416
PUBCHEM-ZINC01256778