MMsINC Database Search


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

MMsINC code: MMs02253731

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cc(NC(OC(C)c2ccccc2)=O)ccc1

InChI:

InChI=1/C15H14ClNO2/c1-11(12-6-3-2-4-7-12)19-15(18)17-14-9-5-8-13(16)10-14/h2-11H,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6171 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.49319	SlogP: 4.7452	Reactive groups: 0

Topological Properties
Globularity: 0.0706478	Sterimol/B1: 1.969	Sterimol/B2: 3.12236	Sterimol/B3: 4.71224
Sterimol/B4: 5.23432	Sterimol/L: 16.4671

Surface and Volume Properties
Accessible surface: 514.063	Positive charged surface: 264.551	Negative charged surface: 249.512	Volume: 260.5
Hydrophobic surface: 445.386	Hydrophilic surface: 68.677

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