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MMsINC code: MMs00883689

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

O(C(=O)c1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)cc1)C

InChI:

InChI=1/C22H21NO4/c1-15-3-5-16(6-4-15)20-13-11-19(12-14-21(24)25)23(20)18-9-7-17(8-10-18)22(26)27-2/h3-11,13H,12,14H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0735 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -5.12296	SlogP: 2.92179	Reactive groups: 0

Topological Properties
Globularity: 0.0884695	Sterimol/B1: 3.0711	Sterimol/B2: 3.87954	Sterimol/B3: 5.90543
Sterimol/B4: 7.87103	Sterimol/L: 15.0861

Surface and Volume Properties
Accessible surface: 638.305	Positive charged surface: 384.329	Negative charged surface: 253.976	Volume: 356.5
Hydrophobic surface: 496.339	Hydrophilic surface: 141.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00883688
CHEMDIV-ZINC02621725