MMsINC Database Search


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MMsINC code: MMs02626245

Type: Ionized
Formula: C₁₂H₁₄Cl₂NO₃-

SMILES:

ClCC[N+]([O-])(CCCl)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1453 kcal/mol

Physical Properties
Molecular Weight: 291.154 g/mol	logS: -3.46746	SlogP: 1.26167	Reactive groups: 1

Topological Properties
Globularity: 0.146146	Sterimol/B1: 2.57602	Sterimol/B2: 4.8536	Sterimol/B3: 5.44212
Sterimol/B4: 5.69888	Sterimol/L: 12.8428

Surface and Volume Properties
Accessible surface: 491.51	Positive charged surface: 215.388	Negative charged surface: 276.122	Volume: 252.75
Hydrophobic surface: 247.386	Hydrophilic surface: 244.124

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

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:

MMs02626244
PUBCHEM-ZINC00006649