MMsINC Database Search


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MMsINC code: MMs02629416

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\c1ccc(OCC)cc1

InChI:

InChI=1/C18H18ClNO2/c1-2-22-17-10-5-14(6-11-17)7-12-18(21)20-13-15-3-8-16(19)9-4-15/h3-12H,2,13H2,1H3,(H,20,21)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3438 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.91661	SlogP: 4.3347	Reactive groups: 0

Topological Properties
Globularity: 0.0283161	Sterimol/B1: 3.43485	Sterimol/B2: 3.61772	Sterimol/B3: 3.61854
Sterimol/B4: 6.7008	Sterimol/L: 19.6105

Surface and Volume Properties
Accessible surface: 610.173	Positive charged surface: 327.875	Negative charged surface: 282.298	Volume: 308.625
Hydrophobic surface: 523.078	Hydrophilic surface: 87.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.