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MMsINC code: MMs01255831

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6995 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -4.62996	SlogP: 3.03797	Reactive groups: 0

Topological Properties
Globularity: 0.0996734	Sterimol/B1: 2.45867	Sterimol/B2: 3.1762	Sterimol/B3: 3.8418
Sterimol/B4: 11.052	Sterimol/L: 16.6757

Surface and Volume Properties
Accessible surface: 629.289	Positive charged surface: 381.642	Negative charged surface: 247.647	Volume: 354.625
Hydrophobic surface: 477.27	Hydrophilic surface: 152.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01255830
ENAMINE-ZINC02621722