MMsINC Database Search


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MMsINC code: MMs00600145

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C15H14ClNO2/c1-11-4-2-3-5-14(11)17-15(18)10-19-13-8-6-12(16)7-9-13/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6253 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.32645	SlogP: 3.66592	Reactive groups: 0

Topological Properties
Globularity: 0.0131585	Sterimol/B1: 2.01771	Sterimol/B2: 2.18192	Sterimol/B3: 2.95172
Sterimol/B4: 6.72739	Sterimol/L: 17.4328

Surface and Volume Properties
Accessible surface: 516.517	Positive charged surface: 265.048	Negative charged surface: 251.47	Volume: 260.125
Hydrophobic surface: 472.071	Hydrophilic surface: 44.446

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.