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MMsINC code: MMs03800873

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C1C(=O)CCCC1=O

InChI:

InChI=1/C22H21NO5/c24-16-7-4-8-17(25)22(16)18(26)10-9-15-21-19(27)11-14(12-20(21)28-23-15)13-5-2-1-3-6-13/h1-3,5-6,14,22H,4,7-12H2/t14-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7963 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -3.19363	SlogP: 3.02724	Reactive groups: 1

Topological Properties
Globularity: 0.0493919	Sterimol/B1: 3.22603	Sterimol/B2: 3.45988	Sterimol/B3: 3.96946
Sterimol/B4: 6.51487	Sterimol/L: 19.1908

Surface and Volume Properties
Accessible surface: 638.275	Positive charged surface: 353.3	Negative charged surface: 284.975	Volume: 351.5
Hydrophobic surface: 485.998	Hydrophilic surface: 152.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03800875
PUBCHEM-ZINC06565783