MMsINC Database Search


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

MMsINC code: MMs00135367

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)C2Oc3c(OC2)cccc3)cc1

InChI:

InChI=1/C16H14ClNO3/c1-10-8-11(17)6-7-12(10)18-16(19)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1417 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.52567	SlogP: 3.42692	Reactive groups: 0

Topological Properties
Globularity: 0.0144582	Sterimol/B1: 1.98892	Sterimol/B2: 2.86832	Sterimol/B3: 3.03802
Sterimol/B4: 6.77267	Sterimol/L: 17.4042

Surface and Volume Properties
Accessible surface: 522.419	Positive charged surface: 276.19	Negative charged surface: 246.229	Volume: 272.125
Hydrophobic surface: 471.267	Hydrophilic surface: 51.152

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.