MMsINC Database Search


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MMsINC code: MMs02247420

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC(C(C(=O)[O-])c1ccccc1)C1CCCC1

InChI:

InChI=1/C14H18O3/c15-13(11-8-4-5-9-11)12(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2482 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -3.00737	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.121317	Sterimol/B1: 2.82796	Sterimol/B2: 3.58297	Sterimol/B3: 3.86629
Sterimol/B4: 5.21315	Sterimol/L: 13.6215

Surface and Volume Properties
Accessible surface: 449.839	Positive charged surface: 274.531	Negative charged surface: 175.307	Volume: 233.625
Hydrophobic surface: 356.115	Hydrophilic surface: 93.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02247419
NCID-ZINC01593082