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MMsINC code: MMs03800676

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

o1nc(c2c1CCCC2=O)CCC(=O)C1C(=O)CC(CC1=O)c1ccccc1

InChI:

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


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5993 kcal/mol

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

Topological Properties
Globularity: 0.0532422	Sterimol/B1: 2.92127	Sterimol/B2: 3.09902	Sterimol/B3: 4.99563
Sterimol/B4: 6.48325	Sterimol/L: 19.5704

Surface and Volume Properties
Accessible surface: 630.948	Positive charged surface: 356.322	Negative charged surface: 274.626	Volume: 351.5
Hydrophobic surface: 482.331	Hydrophilic surface: 148.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03800677
PUBCHEM-ZINC06565697