MMsINC Database Search


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MMsINC code: MMs00230786

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O=C1CC(CC(=O)C1=CNc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H21NO4/c1-2-27-22(26)16-8-10-18(11-9-16)23-14-19-20(24)12-17(13-21(19)25)15-6-4-3-5-7-15/h3-11,14,17,23H,2,12-13H2,1H3/b19-14-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6974 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.45175	SlogP: 3.8749	Reactive groups: 1

Topological Properties
Globularity: 0.0313278	Sterimol/B1: 2.3421	Sterimol/B2: 4.06083	Sterimol/B3: 4.0884
Sterimol/B4: 6.31471	Sterimol/L: 22.2503

Surface and Volume Properties
Accessible surface: 662.626	Positive charged surface: 377.952	Negative charged surface: 284.674	Volume: 353
Hydrophobic surface: 519.364	Hydrophilic surface: 143.262

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.