MMsINC Database Search


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MMsINC code: MMs00696180

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCCC(=O)Nc1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO3/c1-3-22-17-12-8-16(9-13-17)20-19(21)5-4-14-23-18-10-6-15(2)7-11-18/h6-13H,3-5,14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4764 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.36689	SlogP: 4.19142	Reactive groups: 0

Topological Properties
Globularity: 0.00947271	Sterimol/B1: 2.60614	Sterimol/B2: 3.00324	Sterimol/B3: 3.4526
Sterimol/B4: 4.55301	Sterimol/L: 23.1155

Surface and Volume Properties
Accessible surface: 637.529	Positive charged surface: 426.615	Negative charged surface: 210.914	Volume: 325.25
Hydrophobic surface: 557.828	Hydrophilic surface: 79.701

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.