MMsINC Database Search


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MMsINC code: MMs03537760

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

Oc1c(cccc1O)-c1ccc(O)cc1

InChI:

InChI=1/C12H10O3/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,13-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.967 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -2.72541	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 0.0469976	Sterimol/B1: 2.11152	Sterimol/B2: 2.40278	Sterimol/B3: 3.26478
Sterimol/B4: 5.50128	Sterimol/L: 12.6727

Surface and Volume Properties
Accessible surface: 402.653	Positive charged surface: 229.611	Negative charged surface: 167.993	Volume: 189.5
Hydrophobic surface: 267.763	Hydrophilic surface: 134.89

Pharmacophoric Properties
Hydrogen bond donors: 3	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.