MMsINC Database Search


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MMsINC code: MMs02546439

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(c1ccccc1CC(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9524 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.19846	SlogP: 3.10597	Reactive groups: 0

Topological Properties
Globularity: 0.147265	Sterimol/B1: 3.53566	Sterimol/B2: 4.03742	Sterimol/B3: 4.57562
Sterimol/B4: 5.46071	Sterimol/L: 12.1144

Surface and Volume Properties
Accessible surface: 443.273	Positive charged surface: 259.413	Negative charged surface: 183.86	Volume: 220.125
Hydrophobic surface: 353.447	Hydrophilic surface: 89.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02546440
OAKWOOD-ZINC02571872