MMsINC Database Search


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MMsINC code: MMs02890665

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

Oc1cc(O)ccc1-c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5243 kcal/mol

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

Topological Properties
Globularity: 0.0482601	Sterimol/B1: 2.18765	Sterimol/B2: 2.79292	Sterimol/B3: 3.27776
Sterimol/B4: 5.15704	Sterimol/L: 12.7024

Surface and Volume Properties
Accessible surface: 405.207	Positive charged surface: 230.374	Negative charged surface: 169.796	Volume: 190.75
Hydrophobic surface: 265.249	Hydrophilic surface: 139.958

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.