MMsINC Database Search


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MMsINC code: MMs00627904

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)CCNC(=O)\C=C\c1oc(cc1)C

InChI:

InChI=1/C16H16ClNO2/c1-12-5-6-15(20-12)7-8-16(19)18-10-9-13-3-2-4-14(17)11-13/h2-8,11H,9-10H2,1H3,(H,18,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6303 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.66545	SlogP: 3.61349	Reactive groups: 0

Topological Properties
Globularity: 0.0361013	Sterimol/B1: 2.30404	Sterimol/B2: 3.72852	Sterimol/B3: 4.63017
Sterimol/B4: 5.90608	Sterimol/L: 18.6751

Surface and Volume Properties
Accessible surface: 574.299	Positive charged surface: 296.696	Negative charged surface: 277.603	Volume: 278.125
Hydrophobic surface: 516.697	Hydrophilic surface: 57.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.