MMsINC Database Search


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MMsINC code: MMs02318401

Type: Ionized
Formula: C₉H₉ClNO₂-

SMILES:

Clc1cc(ccc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C9H10ClNO2/c1-9(11,8(12)13)6-3-2-4-7(10)5-6/h2-5H,11H2,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2643 kcal/mol

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

Topological Properties
Globularity: 0.170114	Sterimol/B1: 2.50211	Sterimol/B2: 3.45102	Sterimol/B3: 4.40345
Sterimol/B4: 4.86777	Sterimol/L: 10.301

Surface and Volume Properties
Accessible surface: 371.826	Positive charged surface: 158.181	Negative charged surface: 213.645	Volume: 177
Hydrophobic surface: 243.088	Hydrophilic surface: 128.738

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:

MMs02318400
NCID-ZINC01685195