MMsINC Database Search


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

MMsINC code: MMs03541863

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H14ClNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9674 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.09051	SlogP: 2.76567	Reactive groups: 0

Topological Properties
Globularity: 0.147612	Sterimol/B1: 3.37582	Sterimol/B2: 3.95764	Sterimol/B3: 5.65985
Sterimol/B4: 7.23694	Sterimol/L: 12.9419

Surface and Volume Properties
Accessible surface: 529.048	Positive charged surface: 246.113	Negative charged surface: 282.935	Volume: 275.5
Hydrophobic surface: 412.715	Hydrophilic surface: 116.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03541864
PUBCHEM-ZINC06095786