MMsINC Database Search


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MMsINC code: MMs02667314

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.365 kcal/mol

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

Topological Properties
Globularity: 0.0750889	Sterimol/B1: 3.37551	Sterimol/B2: 3.78949	Sterimol/B3: 4.09479
Sterimol/B4: 4.09863	Sterimol/L: 15.0915

Surface and Volume Properties
Accessible surface: 460.431	Positive charged surface: 260.755	Negative charged surface: 199.676	Volume: 221.875
Hydrophobic surface: 386.106	Hydrophilic surface: 74.325

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.