MMsINC Database Search


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MMsINC code: MMs02190989

Type: Neutral
Formula: C₁₃H₈O₃

SMILES:

Oc1cc2c(-c3c(cc(O)cc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0828 kcal/mol

Physical Properties
Molecular Weight: 212.204 g/mol	logS: -3.51467	SlogP: 2.3092	Reactive groups: 0

Topological Properties
Globularity: 0.00545191	Sterimol/B1: 2.11653	Sterimol/B2: 2.37647	Sterimol/B3: 2.78933
Sterimol/B4: 5.92867	Sterimol/L: 13.1534

Surface and Volume Properties
Accessible surface: 395.377	Positive charged surface: 208.583	Negative charged surface: 174.869	Volume: 192.375
Hydrophobic surface: 247.679	Hydrophilic surface: 147.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.