MMsINC Database Search


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MMsINC code: MMs02331868

Type: Neutral
Formula: C₁₀H₆O₃

SMILES:

Oc1cc2c(C=CC(=O)C2=O)cc1

InChI:

InChI=1/C10H6O3/c11-7-3-1-6-2-4-9(12)10(13)8(6)5-7/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3926 kcal/mol

Physical Properties
Molecular Weight: 174.155 g/mol	logS: -2.28741	SlogP: 1.1708	Reactive groups: 1

Topological Properties
Globularity: 0.00597171	Sterimol/B1: 2.1314	Sterimol/B2: 2.25221	Sterimol/B3: 3.09735
Sterimol/B4: 5.53071	Sterimol/L: 10.705

Surface and Volume Properties
Accessible surface: 337.212	Positive charged surface: 164.885	Negative charged surface: 172.327	Volume: 154.875
Hydrophobic surface: 197.483	Hydrophilic surface: 139.729

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.