MMsINC Database Search


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MMsINC code: MMs01872226

Type: Neutral
Formula: C₁₂H₈O₂

SMILES:

o1c2c(c3c1cccc3)c(O)ccc2

InChI:

InChI=1/C12H8O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0478 kcal/mol

Physical Properties
Molecular Weight: 184.194 g/mol	logS: -4.31494	SlogP: 3.2916	Reactive groups: 0

Topological Properties
Globularity: 0.00405151	Sterimol/B1: 2.14021	Sterimol/B2: 2.20115	Sterimol/B3: 3.26003
Sterimol/B4: 5.0675	Sterimol/L: 11.901

Surface and Volume Properties
Accessible surface: 367.245	Positive charged surface: 197.306	Negative charged surface: 159.082	Volume: 175.75
Hydrophobic surface: 313.768	Hydrophilic surface: 53.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.