MMsINC Database Search


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MMsINC code: MMs02254831

Type: Ionized
Formula: C₁₃H₁₁O₂-

SMILES:

O=C([O-])Cc1c2c(ccc1)c(ccc2)C

InChI:

InChI=1/C13H12O2/c1-9-4-2-7-12-10(8-13(14)15)5-3-6-11(9)12/h2-7H,8H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7607 kcal/mol

Physical Properties
Molecular Weight: 199.229 g/mol	logS: -4.028	SlogP: 1.44059	Reactive groups: 0

Topological Properties
Globularity: 0.0557331	Sterimol/B1: 2.8413	Sterimol/B2: 3.18361	Sterimol/B3: 4.63912
Sterimol/B4: 5.40728	Sterimol/L: 11.6215

Surface and Volume Properties
Accessible surface: 391.794	Positive charged surface: 194.724	Negative charged surface: 187.952	Volume: 197.5
Hydrophobic surface: 310.771	Hydrophilic surface: 81.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02254830
NCID-ZINC01601954