MMsINC Database Search


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MMsINC code: MMs02324435

Type: Ionized
Formula: C₁₃H₁₅O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7633 kcal/mol

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

Topological Properties
Globularity: 0.114142	Sterimol/B1: 2.30097	Sterimol/B2: 3.59017	Sterimol/B3: 3.67265
Sterimol/B4: 6.46956	Sterimol/L: 13.5451

Surface and Volume Properties
Accessible surface: 435.357	Positive charged surface: 230.675	Negative charged surface: 204.682	Volume: 221.25
Hydrophobic surface: 286.908	Hydrophilic surface: 148.449

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:

MMs02324434
NCID-ZINC01692831