MMsINC Database Search


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MMsINC code: MMs02286977

Type: Ionized
Formula: C₁₅H₁₇O₂-

SMILES:

O=C([O-])C(c1ccccc1)=C1CCCCCC1

InChI:

InChI=1/C15H18O2/c16-15(17)14(13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4792 kcal/mol

Physical Properties
Molecular Weight: 229.299 g/mol	logS: -4.74019	SlogP: 2.5443	Reactive groups: 0

Topological Properties
Globularity: 0.190567	Sterimol/B1: 3.58679	Sterimol/B2: 3.65969	Sterimol/B3: 4.01166
Sterimol/B4: 5.84894	Sterimol/L: 12.4987

Surface and Volume Properties
Accessible surface: 444.893	Positive charged surface: 277.948	Negative charged surface: 166.945	Volume: 239.25
Hydrophobic surface: 374.906	Hydrophilic surface: 69.987

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:

MMs02286976
NCID-ZINC01646352