MMsINC Database Search


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MMsINC code: MMs01313210

Type: Ionized
Formula: C₁₄H₁₉O₄-

SMILES:

O(CCCCCC)c1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C14H20O4/c1-3-4-5-6-9-18-12-8-7-11(14(15)16)10-13(12)17-2/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2928 kcal/mol

Physical Properties
Molecular Weight: 251.302 g/mol	logS: -3.79013	SlogP: 2.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0161918	Sterimol/B1: 2.3879	Sterimol/B2: 2.39051	Sterimol/B3: 5.01271
Sterimol/B4: 5.19597	Sterimol/L: 17.8822

Surface and Volume Properties
Accessible surface: 534.686	Positive charged surface: 371.392	Negative charged surface: 163.294	Volume: 256
Hydrophobic surface: 412.819	Hydrophilic surface: 121.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01313209
ENAMINE-ZINC03220773