MMsINC Database Search


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

MMsINC code: MMs02663585

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C14H13ClN2O2/c1-10(19-11-6-3-2-4-7-11)14(18)17-12-8-5-9-16-13(12)15/h2-10H,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2474 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.54631	SlogP: 3.141	Reactive groups: 0

Topological Properties
Globularity: 0.0426576	Sterimol/B1: 2.5322	Sterimol/B2: 2.99055	Sterimol/B3: 4.18524
Sterimol/B4: 5.98441	Sterimol/L: 16.0651

Surface and Volume Properties
Accessible surface: 493.535	Positive charged surface: 263.693	Negative charged surface: 229.842	Volume: 251.625
Hydrophobic surface: 412.51	Hydrophilic surface: 81.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.