MMsINC Database Search


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MMsINC code: MMs00614821

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C1CC1

InChI:

InChI=1/C14H19NO3/c1-17-12-6-3-10(9-13(12)18-2)7-8-15-14(16)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4139 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.0021	SlogP: 1.77247	Reactive groups: 0

Topological Properties
Globularity: 0.0486276	Sterimol/B1: 2.1304	Sterimol/B2: 2.86432	Sterimol/B3: 4.03486
Sterimol/B4: 7.37059	Sterimol/L: 16.5893

Surface and Volume Properties
Accessible surface: 531.688	Positive charged surface: 396.547	Negative charged surface: 135.141	Volume: 254.5
Hydrophobic surface: 422.359	Hydrophilic surface: 109.329

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.