MMsINC Database Search


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MMsINC code: MMs00585424

Type: Neutral
Formula: C₁₃H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)\C=C/C(=O)N1CCOCC1

InChI:

InChI=1/C13H14ClNO2/c14-12-4-1-11(2-5-12)3-6-13(16)15-7-9-17-10-8-15/h1-6H,7-10H2/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6456 kcal/mol

Physical Properties
Molecular Weight: 251.713 g/mol	logS: -2.95661	SlogP: 2.212	Reactive groups: 0

Topological Properties
Globularity: 0.0807245	Sterimol/B1: 2.18388	Sterimol/B2: 4.14495	Sterimol/B3: 4.21943
Sterimol/B4: 4.716	Sterimol/L: 13.7175

Surface and Volume Properties
Accessible surface: 458.112	Positive charged surface: 285.063	Negative charged surface: 173.049	Volume: 232.125
Hydrophobic surface: 432.536	Hydrophilic surface: 25.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.