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MMsINC code: MMs00158374

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

Oc1cc(ccc1)C1N(CC(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO4/c1-13(2)12-23-19(16-5-4-6-17(24)11-16)18(21(26)22(23)27)20(25)15-9-7-14(3)8-10-15/h4-11,13,18-19,24H,12H2,1-3H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.223 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.60366	SlogP: 3.40362	Reactive groups: 0

Topological Properties
Globularity: 0.123713	Sterimol/B1: 3.94527	Sterimol/B2: 4.25993	Sterimol/B3: 4.91486
Sterimol/B4: 7.2263	Sterimol/L: 16.2769

Surface and Volume Properties
Accessible surface: 624.661	Positive charged surface: 361.448	Negative charged surface: 263.213	Volume: 357.5
Hydrophobic surface: 450.005	Hydrophilic surface: 174.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00158376
ASINEX-ZINC00778851