MMsINC Database Search


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MMsINC code: MMs00192193

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O1CCN(CC1)C(=O)c1cc2cc(OC)ccc2cc1OC

InChI:

InChI=1/C17H19NO4/c1-20-14-4-3-12-11-16(21-2)15(10-13(12)9-14)17(19)18-5-7-22-8-6-18/h3-4,9-11H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.728 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.69514	SlogP: 2.3294	Reactive groups: 0

Topological Properties
Globularity: 0.0677563	Sterimol/B1: 2.36804	Sterimol/B2: 3.56781	Sterimol/B3: 3.75602
Sterimol/B4: 8.04035	Sterimol/L: 15.6562

Surface and Volume Properties
Accessible surface: 542.505	Positive charged surface: 415.89	Negative charged surface: 116.979	Volume: 287.5
Hydrophobic surface: 484.727	Hydrophilic surface: 57.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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.