MMsINC Database Search


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MMsINC code: MMs02258309

Type: Ionized
Formula: C₁₄H₁₉O₃-

SMILES:

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

InChI:

InChI=1/C14H20O3/c1-2-12-7-9-13(10-8-12)17-11-5-3-4-6-14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8939 kcal/mol

Physical Properties
Molecular Weight: 235.303 g/mol	logS: -3.16792	SlogP: 1.93807	Reactive groups: 0

Topological Properties
Globularity: 0.0228362	Sterimol/B1: 2.1318	Sterimol/B2: 2.99128	Sterimol/B3: 3.49396
Sterimol/B4: 4.67282	Sterimol/L: 18.8422

Surface and Volume Properties
Accessible surface: 516.764	Positive charged surface: 338.935	Negative charged surface: 177.828	Volume: 247.625
Hydrophobic surface: 392.965	Hydrophilic surface: 123.799

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

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Parent related molecule:

MMs02258308
NCID-ZINC01606334