MMsINC Database Search


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MMsINC code: MMs02341381

Type: Ionized
Formula: C₁₃H₁₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)C=1CCCCC=1

InChI:

InChI=1/C13H14O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4,6-9H,1-3,5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0647 kcal/mol

Physical Properties
Molecular Weight: 201.245 g/mol	logS: -3.67372	SlogP: 2.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0631572	Sterimol/B1: 2.36716	Sterimol/B2: 2.80822	Sterimol/B3: 3.46992
Sterimol/B4: 4.61089	Sterimol/L: 13.6335

Surface and Volume Properties
Accessible surface: 416.689	Positive charged surface: 249.056	Negative charged surface: 167.632	Volume: 203.75
Hydrophobic surface: 313.696	Hydrophilic surface: 102.993

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:

MMs02341380
NCID-ZINC01715557