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MMsINC code: MMs02900717

Type: Ionized
Formula: C₂₁H₂₁ClNO₃-

SMILES:

Clc1cc(NC(=O)\C=C\c2ccc(cc2)CCCCC)c(cc1)C(=O)[O-]

InChI:

InChI=1/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7879 kcal/mol

Physical Properties
Molecular Weight: 370.856 g/mol	logS: -7.35963	SlogP: 4.08807	Reactive groups: 0

Topological Properties
Globularity: 0.0225669	Sterimol/B1: 2.69421	Sterimol/B2: 4.00813	Sterimol/B3: 4.35547
Sterimol/B4: 6.16701	Sterimol/L: 21.5801

Surface and Volume Properties
Accessible surface: 678.778	Positive charged surface: 359.841	Negative charged surface: 318.937	Volume: 359
Hydrophobic surface: 542.939	Hydrophilic surface: 135.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02900716
PUBCHEM-ZINC02558171