MMsINC Database Search


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

MMsINC code: MMs02845864

Type: Ionized
Formula: C₁₆H₁₁ClNO₃-

SMILES:

Clc1cc(ccc1)-c1oc2c(n1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)10-5-6-14-13(8-10)18-15(21-14)11-3-2-4-12(17)7-11/h2-9H,1H3,(H,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1825 kcal/mol

Physical Properties
Molecular Weight: 300.721 g/mol	logS: -5.92793	SlogP: 3.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0337483	Sterimol/B1: 2.37074	Sterimol/B2: 4.50384	Sterimol/B3: 4.75176
Sterimol/B4: 5.37109	Sterimol/L: 15.9947

Surface and Volume Properties
Accessible surface: 515.992	Positive charged surface: 237.452	Negative charged surface: 278.54	Volume: 266.125
Hydrophobic surface: 381.705	Hydrophilic surface: 134.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02845863
PUBCHEM-ZINC02005513