MMsINC Database Search


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MMsINC code: MMs02091564

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

O1c2c(C=CC1=O)c(OC)cc1occc12

InChI:

InChI=1/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7158 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -4.26671	SlogP: 2.3736	Reactive groups: 0

Topological Properties
Globularity: 0.0125748	Sterimol/B1: 2.37334	Sterimol/B2: 2.37675	Sterimol/B3: 4.72817
Sterimol/B4: 6.32327	Sterimol/L: 11.1474

Surface and Volume Properties
Accessible surface: 396.094	Positive charged surface: 227.289	Negative charged surface: 163.212	Volume: 192.5
Hydrophobic surface: 314.932	Hydrophilic surface: 81.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.