MMsINC Database Search


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MMsINC code: MMs00003572

Type: Neutral
Formula: C₁₁H₈O₃

SMILES:

Oc1c2c(ccc1)C(=O)C(=CC2=O)C

InChI:

InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7841 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -2.30436	SlogP: 1.7175	Reactive groups: 1

Topological Properties
Globularity: 0.0218986	Sterimol/B1: 2.38963	Sterimol/B2: 2.49847	Sterimol/B3: 3.98508
Sterimol/B4: 4.83139	Sterimol/L: 11.1749

Surface and Volume Properties
Accessible surface: 366.742	Positive charged surface: 196.808	Negative charged surface: 169.935	Volume: 172.75
Hydrophobic surface: 249.593	Hydrophilic surface: 117.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.