MMsINC Database Search


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MMsINC code: MMs02668362

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC)ccc1

InChI:

InChI=1/C15H14ClNO2/c1-2-19-12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)16/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5875 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.46675	SlogP: 3.991	Reactive groups: 0

Topological Properties
Globularity: 0.021382	Sterimol/B1: 2.48644	Sterimol/B2: 2.87338	Sterimol/B3: 3.676
Sterimol/B4: 6.94519	Sterimol/L: 16.4104

Surface and Volume Properties
Accessible surface: 504.322	Positive charged surface: 277.401	Negative charged surface: 226.92	Volume: 257.875
Hydrophobic surface: 446.97	Hydrophilic surface: 57.352

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.