MMsINC Database Search


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MMsINC code: MMs00000880

Type: Ionized
Formula: C₉H₉ClNO₃-

SMILES:

Clc1cc(ccc1OC)C(N)C(=O)[O-]

InChI:

InChI=1/C9H10ClNO3/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0624 kcal/mol

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

Topological Properties
Globularity: 0.0766497	Sterimol/B1: 3.32215	Sterimol/B2: 3.63985	Sterimol/B3: 4.01923
Sterimol/B4: 5.28507	Sterimol/L: 12.6724

Surface and Volume Properties
Accessible surface: 393.497	Positive charged surface: 202.622	Negative charged surface: 190.876	Volume: 186.375
Hydrophobic surface: 257.428	Hydrophilic surface: 136.069

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:

MMs00000879
ACDBLOCKS-ZINC02582473