MMsINC Database Search


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MMsINC code: MMs02123598

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-4-5-14(16)15-9-8-11-6-7-12(17-2)13(10-11)18-3/h4-7,10H,8-9H2,1-3H3,(H,15,16)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8067 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.51987	SlogP: 1.93857	Reactive groups: 0

Topological Properties
Globularity: 0.0427466	Sterimol/B1: 3.01981	Sterimol/B2: 3.70992	Sterimol/B3: 3.82842
Sterimol/B4: 5.6871	Sterimol/L: 17.7556

Surface and Volume Properties
Accessible surface: 531.432	Positive charged surface: 391.298	Negative charged surface: 140.134	Volume: 256.75
Hydrophobic surface: 444.505	Hydrophilic surface: 86.927

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.