MMsINC Database Search


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

MMsINC code: MMs01245701

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C16H14ClNO3/c1-11(15(19)18-14-5-3-2-4-6-14)21-16(20)12-7-9-13(17)10-8-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.433 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.82454	SlogP: 3.524	Reactive groups: 0

Topological Properties
Globularity: 0.0331815	Sterimol/B1: 2.12683	Sterimol/B2: 2.4626	Sterimol/B3: 3.85142
Sterimol/B4: 6.93539	Sterimol/L: 17.7519

Surface and Volume Properties
Accessible surface: 553.022	Positive charged surface: 267.229	Negative charged surface: 285.793	Volume: 280
Hydrophobic surface: 463.421	Hydrophilic surface: 89.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.