MMsINC Database Search


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MMsINC code: MMs02864947

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

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

InChI:

InChI=1/C13H18O3/c1-3-13(16,4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9,11,16H,3-4H2,1-2H3,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1372 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -2.40618	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.311822	Sterimol/B1: 2.24763	Sterimol/B2: 3.44617	Sterimol/B3: 5.05876
Sterimol/B4: 6.64907	Sterimol/L: 11.2697

Surface and Volume Properties
Accessible surface: 423.206	Positive charged surface: 247.235	Negative charged surface: 175.971	Volume: 226.375
Hydrophobic surface: 296.901	Hydrophilic surface: 126.305

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:

MMs02864946
PUBCHEM-ZINC02046326