MMsINC Database Search


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MMsINC code: MMs03358040

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NCC=C

InChI:

InChI=1/C14H19NO4/c1-5-6-15-13(16)9-10-7-11(17-2)14(19-4)12(8-10)18-3/h5,7-8H,1,6,9H2,2-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7056 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.23985	SlogP: 1.55707	Reactive groups: 0

Topological Properties
Globularity: 0.04663	Sterimol/B1: 2.38781	Sterimol/B2: 2.72209	Sterimol/B3: 3.42474
Sterimol/B4: 9.45624	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 548.185	Positive charged surface: 439.398	Negative charged surface: 108.787	Volume: 267
Hydrophobic surface: 423.632	Hydrophilic surface: 124.553

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.