MMsINC Database Search


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MMsINC code: MMs00624600

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C\Nc1ccc(O)cc1C

InChI:

InChI=1/C16H14ClNO2/c1-11-10-14(19)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18-19H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9365 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.08597	SlogP: 4.16252	Reactive groups: 1

Topological Properties
Globularity: 0.00375355	Sterimol/B1: 2.00677	Sterimol/B2: 2.16715	Sterimol/B3: 2.50597
Sterimol/B4: 6.74124	Sterimol/L: 18.0956

Surface and Volume Properties
Accessible surface: 527.588	Positive charged surface: 245.204	Negative charged surface: 282.383	Volume: 269.5
Hydrophobic surface: 434.279	Hydrophilic surface: 93.309

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

MMs00624601
CHEMBRIDGE-ZINC00465470