MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01080995

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1nc(cc(Oc2ccc(cc2)C(OCC)=O)n1)C

InChI:

InChI=1/C14H13ClN2O3/c1-3-19-13(18)10-4-6-11(7-5-10)20-12-8-9(2)16-14(15)17-12/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3523 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -4.74007	SlogP: 3.40742	Reactive groups: 1

Topological Properties
Globularity: 0.0514884	Sterimol/B1: 3.12849	Sterimol/B2: 4.00407	Sterimol/B3: 4.21778
Sterimol/B4: 4.88645	Sterimol/L: 17.6315

Surface and Volume Properties
Accessible surface: 542.198	Positive charged surface: 300.906	Negative charged surface: 241.292	Volume: 261.875
Hydrophobic surface: 451.577	Hydrophilic surface: 90.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.