MMsINC Database Search


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MMsINC code: MMs00696137

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCCC(=O)Nc1ccc(OCC)cc1)c1ccccc1C

InChI:

InChI=1/C19H23NO3/c1-3-22-17-12-10-16(11-13-17)20-19(21)9-6-14-23-18-8-5-4-7-15(18)2/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7959 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.05344	SlogP: 4.19142	Reactive groups: 0

Topological Properties
Globularity: 0.011389	Sterimol/B1: 2.77435	Sterimol/B2: 3.07218	Sterimol/B3: 3.74051
Sterimol/B4: 5.0052	Sterimol/L: 22.1078

Surface and Volume Properties
Accessible surface: 633.846	Positive charged surface: 425.802	Negative charged surface: 208.043	Volume: 321.75
Hydrophobic surface: 559.112	Hydrophilic surface: 74.734

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.