MMsINC Database Search


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MMsINC code: MMs00716744

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCCOCC

InChI:

InChI=1/C14H21NO4/c1-4-19-10-6-9-15-14(16)13-11(17-2)7-5-8-12(13)18-3/h5,7-8H,4,6,9-10H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5669 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.30339	SlogP: 1.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0472321	Sterimol/B1: 2.099	Sterimol/B2: 5.09188	Sterimol/B3: 5.93695
Sterimol/B4: 5.93946	Sterimol/L: 17.0254

Surface and Volume Properties
Accessible surface: 560.171	Positive charged surface: 445.914	Negative charged surface: 114.257	Volume: 272
Hydrophobic surface: 479.067	Hydrophilic surface: 81.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.