MMsINC Database Search


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MMsINC code: MMs03039178

Type: Ionized
Formula: C₉H₉ClNO₂-

SMILES:

Clc1ccccc1C(N)(C(=O)[O-])C

InChI:

InChI=1/C9H10ClNO2/c1-9(11,8(12)13)6-4-2-3-5-7(6)10/h2-5H,11H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7716 kcal/mol

Physical Properties
Molecular Weight: 198.629 g/mol	logS: -2.36759	SlogP: 0.5753	Reactive groups: 0

Topological Properties
Globularity: 0.201549	Sterimol/B1: 2.2966	Sterimol/B2: 3.97972	Sterimol/B3: 4.46739
Sterimol/B4: 5.5386	Sterimol/L: 10.197

Surface and Volume Properties
Accessible surface: 363.434	Positive charged surface: 166.506	Negative charged surface: 196.927	Volume: 178.125
Hydrophobic surface: 240.149	Hydrophilic surface: 123.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03039177
PUBCHEM-ZINC03677065