MMsINC Database Search


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MMsINC code: MMs00072480

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

O1c2cc(O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0072 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -4.32961	SlogP: 2.5918	Reactive groups: 0

Topological Properties
Globularity: 0.00937181	Sterimol/B1: 2.32551	Sterimol/B2: 2.4306	Sterimol/B3: 2.4717
Sterimol/B4: 6.36336	Sterimol/L: 12.7081

Surface and Volume Properties
Accessible surface: 392.236	Positive charged surface: 196.547	Negative charged surface: 184.996	Volume: 193.125
Hydrophobic surface: 279.68	Hydrophilic surface: 112.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.