MMsINC Database Search


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MMsINC code: MMs02586764

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(cc(OCC(=O)N(CC)CC)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C22H23NO4/c1-4-23(5-2)22(25)14-26-17-10-11-20-18(12-17)19(24)13-21(27-20)16-8-6-15(3)7-9-16/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)=100.584 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.79379	SlogP: 3.85842	Reactive groups: 1

Topological Properties
Globularity: 0.0152207	Sterimol/B1: 2.146	Sterimol/B2: 4.45786	Sterimol/B3: 4.45874
Sterimol/B4: 5.70066	Sterimol/L: 21.5913

Surface and Volume Properties
Accessible surface: 665.822	Positive charged surface: 399.96	Negative charged surface: 265.862	Volume: 359.625
Hydrophobic surface: 542.068	Hydrophilic surface: 123.754

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.