MMsINC Database Search


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MMsINC code: MMs02263727

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C(=O)c1ccccc1C)c1ccc(O)cc1

InChI:

InChI=1/C14H12O3/c1-10-4-2-3-5-13(10)14(16)17-12-8-6-11(15)7-9-12/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9058 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.61091	SlogP: 2.91982	Reactive groups: 0

Topological Properties
Globularity: 0.0715617	Sterimol/B1: 2.06168	Sterimol/B2: 3.32665	Sterimol/B3: 3.83091
Sterimol/B4: 6.56282	Sterimol/L: 14.8043

Surface and Volume Properties
Accessible surface: 448.399	Positive charged surface: 258.877	Negative charged surface: 189.522	Volume: 221
Hydrophobic surface: 378.428	Hydrophilic surface: 69.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.