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MMsINC code: MMs00716322

Type: Neutral
Formula: C₁₂H₁₂ClNO₃

SMILES:

Clc1cc(ccc1)CCNC(=O)\C=C\C(O)=O

InChI:

InChI=1/C12H12ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-5,8H,6-7H2,(H,14,15)(H,16,17)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2372 kcal/mol

Physical Properties
Molecular Weight: 253.685 g/mol	logS: -2.82843	SlogP: 1.63947	Reactive groups: 0

Topological Properties
Globularity: 0.0471702	Sterimol/B1: 2.4633	Sterimol/B2: 2.86944	Sterimol/B3: 3.63939
Sterimol/B4: 5.95012	Sterimol/L: 16.9171

Surface and Volume Properties
Accessible surface: 488.646	Positive charged surface: 239.115	Negative charged surface: 249.53	Volume: 229
Hydrophobic surface: 331.674	Hydrophilic surface: 156.972

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00716323
CHEMBRIDGE-ZINC02774213