MMsINC Database Search


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MMsINC code: MMs00990370

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)C(C)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.771 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.17204	SlogP: 4.67702	Reactive groups: 0

Topological Properties
Globularity: 0.0711521	Sterimol/B1: 2.44389	Sterimol/B2: 2.5537	Sterimol/B3: 4.56429
Sterimol/B4: 11.0887	Sterimol/L: 16.8126

Surface and Volume Properties
Accessible surface: 669.106	Positive charged surface: 411.098	Negative charged surface: 253.05	Volume: 362.25
Hydrophobic surface: 542.073	Hydrophilic surface: 127.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.