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MMsINC code: MMs02900716

Type: Neutral
Formula: C₂₁H₂₂ClNO₃

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)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.542 kcal/mol

Physical Properties
Molecular Weight: 371.864 g/mol	logS: -7.09918	SlogP: 5.42277	Reactive groups: 0

Topological Properties
Globularity: 0.019427	Sterimol/B1: 2.72037	Sterimol/B2: 4.09801	Sterimol/B3: 4.53403
Sterimol/B4: 6.21296	Sterimol/L: 21.5936

Surface and Volume Properties
Accessible surface: 675.266	Positive charged surface: 377.229	Negative charged surface: 298.038	Volume: 356.125
Hydrophobic surface: 531.17	Hydrophilic surface: 144.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02900717
PUBCHEM-ZINC02558171