MMsINC Database Search


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MMsINC code: MMs01877448

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CC(=O)[O-]

InChI:

InChI=1/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3924 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -3.15416	SlogP: 1.5748	Reactive groups: 0

Topological Properties
Globularity: 0.15778	Sterimol/B1: 2.3777	Sterimol/B2: 3.49265	Sterimol/B3: 3.85096
Sterimol/B4: 7.73275	Sterimol/L: 13.1928

Surface and Volume Properties
Accessible surface: 449.278	Positive charged surface: 294.59	Negative charged surface: 154.688	Volume: 228.875
Hydrophobic surface: 320.843	Hydrophilic surface: 128.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01877447
IBS-ZINC04043927