MMsINC Database Search


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MMsINC code: MMs02560972

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)CC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H23NO4/c1-5-20(24)27-17-11-12-19-18(13-17)21(22(25)26-6-2)15(4)23(19)16-9-7-14(3)8-10-16/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.493 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.44419	SlogP: 4.73944	Reactive groups: 0

Topological Properties
Globularity: 0.0606595	Sterimol/B1: 2.41748	Sterimol/B2: 2.95929	Sterimol/B3: 3.88392
Sterimol/B4: 11.917	Sterimol/L: 17.5053

Surface and Volume Properties
Accessible surface: 681.208	Positive charged surface: 415.784	Negative charged surface: 259.83	Volume: 361
Hydrophobic surface: 565.152	Hydrophilic surface: 116.056

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.