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MMsINC code: MMs02283495

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1ccccc1C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13,15H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8955 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -2.69626	SlogP: 2.6087	Reactive groups: 0

Topological Properties
Globularity: 0.340208	Sterimol/B1: 2.51921	Sterimol/B2: 3.94464	Sterimol/B3: 4.00417
Sterimol/B4: 5.68051	Sterimol/L: 11.6974

Surface and Volume Properties
Accessible surface: 430.598	Positive charged surface: 234.695	Negative charged surface: 195.903	Volume: 216.625
Hydrophobic surface: 311.424	Hydrophilic surface: 119.174

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

MMs02283496
NCID-ZINC01641495