MMsINC Database Search


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MMsINC code: MMs00052769

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1cccc1-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H10O3/c1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8055 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.76044	SlogP: 2.7332	Reactive groups: 0

Topological Properties
Globularity: 0.00497771	Sterimol/B1: 2.37508	Sterimol/B2: 2.37531	Sterimol/B3: 3.06524
Sterimol/B4: 4.47074	Sterimol/L: 14.3598

Surface and Volume Properties
Accessible surface: 414.64	Positive charged surface: 245.097	Negative charged surface: 169.542	Volume: 195.5
Hydrophobic surface: 366.621	Hydrophilic surface: 48.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.