MMsINC Database Search


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MMsINC code: MMs00013902

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

o1cc(OC(=O)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4745 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -3.18373	SlogP: 2.3581	Reactive groups: 0

Topological Properties
Globularity: 0.00910587	Sterimol/B1: 2.22085	Sterimol/B2: 2.5285	Sterimol/B3: 3.2004
Sterimol/B4: 4.51933	Sterimol/L: 12.5923

Surface and Volume Properties
Accessible surface: 361.71	Positive charged surface: 194.598	Negative charged surface: 162.037	Volume: 162.875
Hydrophobic surface: 309.275	Hydrophilic surface: 52.435

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.