MMsINC Database Search


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MMsINC code: MMs00612292

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C15H14ClNO2/c1-2-19-14-9-3-11(4-10-14)15(18)17-13-7-5-12(16)6-8-13/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)=70.8429 kcal/mol

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

Topological Properties
Globularity: 0.0125857	Sterimol/B1: 2.54593	Sterimol/B2: 2.54843	Sterimol/B3: 3.29593
Sterimol/B4: 4.81987	Sterimol/L: 18.3471

Surface and Volume Properties
Accessible surface: 518.661	Positive charged surface: 271.608	Negative charged surface: 247.052	Volume: 260.375
Hydrophobic surface: 451.336	Hydrophilic surface: 67.325

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.