MMsINC Database Search


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MMsINC code: MMs00104622

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCOCC1

InChI:

InChI=1/C15H15ClN2O3/c16-12-10-11(17-15(19)14-2-1-7-21-14)3-4-13(12)18-5-8-20-9-6-18/h1-4,7,10H,5-6,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.38 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -4.05962	SlogP: 3.0219	Reactive groups: 0

Topological Properties
Globularity: 0.0460408	Sterimol/B1: 3.10491	Sterimol/B2: 3.38014	Sterimol/B3: 3.54026
Sterimol/B4: 5.55557	Sterimol/L: 16.6422

Surface and Volume Properties
Accessible surface: 523.915	Positive charged surface: 313.513	Negative charged surface: 210.402	Volume: 275
Hydrophobic surface: 446.259	Hydrophilic surface: 77.656

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.