MMsINC Database Search


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MMsINC code: MMs01970895

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ccc(cc3C)C)C(Oc2cc1)=O

InChI:

InChI=1/C17H15ClN2O3/c1-10-3-5-13(11(2)7-10)19-16(21)9-20-14-8-12(18)4-6-15(14)23-17(20)22/h3-8H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9373 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -5.42148	SlogP: 3.91434	Reactive groups: 0

Topological Properties
Globularity: 0.0775484	Sterimol/B1: 2.50316	Sterimol/B2: 3.69628	Sterimol/B3: 5.418
Sterimol/B4: 6.4362	Sterimol/L: 15.841

Surface and Volume Properties
Accessible surface: 569.232	Positive charged surface: 293.609	Negative charged surface: 275.623	Volume: 296.75
Hydrophobic surface: 469.863	Hydrophilic surface: 99.369

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.