MMsINC Database Search


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MMsINC code: MMs02254833

Type: Ionized
Formula: C₁₃H₁₃O₂-

SMILES:

O=C([O-])CC=1c2c(CCC=1)c(ccc2)C

InChI:

InChI=1/C13H14O2/c1-9-4-2-7-12-10(8-13(14)15)5-3-6-11(9)12/h2,4-5,7H,3,6,8H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4325 kcal/mol

Physical Properties
Molecular Weight: 201.245 g/mol	logS: -3.17867	SlogP: 1.46459	Reactive groups: 0

Topological Properties
Globularity: 0.0703572	Sterimol/B1: 2.87916	Sterimol/B2: 3.0569	Sterimol/B3: 4.75055
Sterimol/B4: 5.30139	Sterimol/L: 11.8384

Surface and Volume Properties
Accessible surface: 403.448	Positive charged surface: 232.406	Negative charged surface: 171.042	Volume: 204
Hydrophobic surface: 310.726	Hydrophilic surface: 92.722

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:

MMs02254832
NCID-ZINC01601955