MMsINC Database Search


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MMsINC code: MMs02435781

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

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

InChI:

InChI=1/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7018 kcal/mol

Physical Properties
Molecular Weight: 219.26 g/mol	logS: -2.31523	SlogP: 1.4256	Reactive groups: 0

Topological Properties
Globularity: 0.0677073	Sterimol/B1: 2.39507	Sterimol/B2: 3.22742	Sterimol/B3: 4.84444
Sterimol/B4: 4.9079	Sterimol/L: 14.4596

Surface and Volume Properties
Accessible surface: 439.529	Positive charged surface: 245.122	Negative charged surface: 194.408	Volume: 221.375
Hydrophobic surface: 305.234	Hydrophilic surface: 134.295

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:

MMs02435780
NCID-ZINC05064398