MMsINC Database Search


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MMsINC code: MMs02223970

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

OC(CCCC)(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H18O3/c1-2-3-9-13(16,10-12(14)15)11-7-5-4-6-8-11/h4-8,16H,2-3,9-10H2,1H3,(H,14,15)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3256 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -2.85353	SlogP: 1.5159	Reactive groups: 0

Topological Properties
Globularity: 0.119777	Sterimol/B1: 3.25115	Sterimol/B2: 3.78098	Sterimol/B3: 4.05944
Sterimol/B4: 5.55025	Sterimol/L: 13.6485

Surface and Volume Properties
Accessible surface: 445.044	Positive charged surface: 271.721	Negative charged surface: 173.323	Volume: 229.625
Hydrophobic surface: 317.736	Hydrophilic surface: 127.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02223969
NCID-ZINC01561868