MMsINC Database Search


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MMsINC code: MMs03039024

Type: Ionized
Formula: C₉H₉ClNO₃-

SMILES:

Clc1cc(OC)ccc1C(N)C(=O)[O-]

InChI:

InChI=1/C9H10ClNO3/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0038 kcal/mol

Physical Properties
Molecular Weight: 214.628 g/mol	logS: -2.09076	SlogP: 0.1938	Reactive groups: 0

Topological Properties
Globularity: 0.0731608	Sterimol/B1: 3.30241	Sterimol/B2: 3.8856	Sterimol/B3: 4.03134
Sterimol/B4: 4.90179	Sterimol/L: 12.081

Surface and Volume Properties
Accessible surface: 388.116	Positive charged surface: 202.145	Negative charged surface: 185.971	Volume: 184.75
Hydrophobic surface: 247.358	Hydrophilic surface: 140.758

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

MMs03039023
PUBCHEM-ZINC03676881