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MMsINC code: MMs00829529

Type: Ionized
Formula: C₂₂H₂₂NO₃-

SMILES:

O(C)c1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C22H23NO3/c1-15-4-11-20(16(2)14-15)23-18(8-13-22(24)25)7-12-21(23)17-5-9-19(26-3)10-6-17/h4-7,9-12,14H,8,13H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8322 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -4.95208	SlogP: 3.45221	Reactive groups: 0

Topological Properties
Globularity: 0.158059	Sterimol/B1: 1.969	Sterimol/B2: 4.03814	Sterimol/B3: 4.70143
Sterimol/B4: 10.2939	Sterimol/L: 16.6493

Surface and Volume Properties
Accessible surface: 613.425	Positive charged surface: 386.82	Negative charged surface: 226.605	Volume: 354.625
Hydrophobic surface: 506.728	Hydrophilic surface: 106.697

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:

MMs00829528
CHEMDIV-ZINC00037737