MMsINC Database Search


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

MMsINC code: MMs00611373

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)CCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H15ClN2O3/c17-11-5-7-15(18-9-11)19-16(20)8-6-12-10-21-13-3-1-2-4-14(13)22-12/h1-5,7,9,12H,6,8,10H2,(H,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.745 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.50201	SlogP: 3.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0264155	Sterimol/B1: 2.91944	Sterimol/B2: 3.47945	Sterimol/B3: 3.51163
Sterimol/B4: 5.3861	Sterimol/L: 19.3602

Surface and Volume Properties
Accessible surface: 568.685	Positive charged surface: 341.388	Negative charged surface: 227.297	Volume: 287.25
Hydrophobic surface: 492.883	Hydrophilic surface: 75.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.