MMsINC Database Search


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MMsINC code: MMs02337856

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1C(=CC=CC1=O)c1oc(cc1)C

InChI:

InChI=1/C10H8O3/c1-7-5-6-9(12-7)8-3-2-4-10(11)13-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.961 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -3.37781	SlogP: 2.04192	Reactive groups: 0

Topological Properties
Globularity: 0.00855872	Sterimol/B1: 2.10007	Sterimol/B2: 2.51219	Sterimol/B3: 2.95497
Sterimol/B4: 4.84919	Sterimol/L: 12.4383

Surface and Volume Properties
Accessible surface: 373.879	Positive charged surface: 195.946	Negative charged surface: 177.933	Volume: 166
Hydrophobic surface: 305.314	Hydrophilic surface: 68.565

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.