MMsINC Database Search


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MMsINC code: MMs02287213

Type: Ionized
Formula: C₁₃H₁₇O₂-

SMILES:

O=C([O-])c1c(cc(cc1CC)CC)CC

InChI:

InChI=1/C13H18O2/c1-4-9-7-10(5-2)12(13(14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9668 kcal/mol

Physical Properties
Molecular Weight: 205.277 g/mol	logS: -4.58215	SlogP: 1.73721	Reactive groups: 0

Topological Properties
Globularity: 0.146181	Sterimol/B1: 2.54014	Sterimol/B2: 2.84298	Sterimol/B3: 3.65891
Sterimol/B4: 7.64768	Sterimol/L: 11.2292

Surface and Volume Properties
Accessible surface: 433.373	Positive charged surface: 268.862	Negative charged surface: 164.511	Volume: 222.375
Hydrophobic surface: 309.037	Hydrophilic surface: 124.336

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:

MMs02287212
NCID-ZINC01646580