MMsINC Database Search


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MMsINC code: MMs02345094

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

Oc1cc(ccc1O)-c1cc(O)c(O)cc1

InChI:

InChI=1/C12H10O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,13-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4054 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.36346	SlogP: 2.176	Reactive groups: 0

Topological Properties
Globularity: 0.0105536	Sterimol/B1: 2.097	Sterimol/B2: 2.19263	Sterimol/B3: 2.642
Sterimol/B4: 5.38172	Sterimol/L: 13.2356

Surface and Volume Properties
Accessible surface: 415.027	Positive charged surface: 229.448	Negative charged surface: 174.508	Volume: 197.75
Hydrophobic surface: 219.79	Hydrophilic surface: 195.237

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.