MMsINC Database Search


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MMsINC code: MMs02543418

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

O=C(CCCC(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C13H16O3/c1-9-6-10(2)8-11(7-9)12(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0521 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -2.85953	SlogP: 1.40634	Reactive groups: 0

Topological Properties
Globularity: 0.0212181	Sterimol/B1: 2.05872	Sterimol/B2: 2.51836	Sterimol/B3: 2.52946
Sterimol/B4: 7.19286	Sterimol/L: 15.0417

Surface and Volume Properties
Accessible surface: 462.16	Positive charged surface: 271.688	Negative charged surface: 190.472	Volume: 222.75
Hydrophobic surface: 330.851	Hydrophilic surface: 131.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02543417
OAKWOOD-ZINC02378652