MMsINC Database Search


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MMsINC code: MMs00534105

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCNC(=O)c1ccc(cc1)C)c1cc(OC)ccc1

InChI:

InChI=1/C17H19NO3/c1-13-6-8-14(9-7-13)17(19)18-10-11-21-16-5-3-4-15(12-16)20-2/h3-9,12H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6666 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.90003	SlogP: 2.81242	Reactive groups: 0

Topological Properties
Globularity: 0.0383365	Sterimol/B1: 2.41065	Sterimol/B2: 3.09721	Sterimol/B3: 3.58028
Sterimol/B4: 7.50966	Sterimol/L: 17.3908

Surface and Volume Properties
Accessible surface: 573.667	Positive charged surface: 374.795	Negative charged surface: 198.872	Volume: 289.125
Hydrophobic surface: 517.92	Hydrophilic surface: 55.747

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.