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MMsINC code: MMs02844599

Type: Ionized
Formula: C₂₂H₂₂NO₄-

SMILES:

Oc1cccc(CCCCCC)c1-c1nc2c(cccc2O)c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6858 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -6.92457	SlogP: 3.79927	Reactive groups: 0

Topological Properties
Globularity: 0.0627385	Sterimol/B1: 3.62801	Sterimol/B2: 3.67991	Sterimol/B3: 3.84531
Sterimol/B4: 9.03885	Sterimol/L: 16.4642

Surface and Volume Properties
Accessible surface: 618.392	Positive charged surface: 356.8	Negative charged surface: 252.495	Volume: 353.875
Hydrophobic surface: 455.311	Hydrophilic surface: 163.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02844598
PUBCHEM-ZINC02002863