MMsINC Database Search


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MMsINC code: MMs00714636

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCC

InChI:

InChI=1/C14H19NO3/c1-4-9-15-14(16)8-6-11-5-7-12(17-2)13(10-11)18-3/h5-8,10H,4,9H2,1-3H3,(H,15,16)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6683 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.66657	SlogP: 2.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0105963	Sterimol/B1: 2.37484	Sterimol/B2: 2.37788	Sterimol/B3: 4.44154
Sterimol/B4: 5.11339	Sterimol/L: 17.3183

Surface and Volume Properties
Accessible surface: 534.154	Positive charged surface: 393.505	Negative charged surface: 140.649	Volume: 256.625
Hydrophobic surface: 440.852	Hydrophilic surface: 93.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.