MMsINC Database Search


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MMsINC code: MMs02093128

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)NC(CO)c2ccccc2)ccc1

InChI:

InChI=1/C15H15ClN2O2/c16-12-7-4-8-13(9-12)17-15(20)18-14(10-19)11-5-2-1-3-6-11/h1-9,14,19H,10H2,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1655 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.72784	SlogP: 3.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0904735	Sterimol/B1: 2.097	Sterimol/B2: 3.73741	Sterimol/B3: 4.29913
Sterimol/B4: 5.84481	Sterimol/L: 16.4064

Surface and Volume Properties
Accessible surface: 529.784	Positive charged surface: 290.322	Negative charged surface: 239.463	Volume: 268.375
Hydrophobic surface: 437.057	Hydrophilic surface: 92.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.