MMsINC Database Search


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MMsINC code: MMs02565490

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N(CC)CC)=C1c1ccccc1

InChI:

InChI=1/C22H23NO4/c1-4-23(5-2)19(24)14-26-22-20(25)17-12-11-15(3)13-18(17)27-21(22)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.834 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.82982	SlogP: 3.82392	Reactive groups: 1

Topological Properties
Globularity: 0.0738732	Sterimol/B1: 2.00588	Sterimol/B2: 2.4949	Sterimol/B3: 4.84679
Sterimol/B4: 9.93314	Sterimol/L: 17.584

Surface and Volume Properties
Accessible surface: 644.08	Positive charged surface: 403.693	Negative charged surface: 240.388	Volume: 359
Hydrophobic surface: 539.38	Hydrophilic surface: 104.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.