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MMsINC code: MMs02305694

Type: Ionized
Formula: C₁₂H₁₂ClNO₄-2

SMILES:

ClCCN(CC)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14ClNO4/c1-2-14(4-3-13)10-6-8(11(15)16)5-9(7-10)12(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3923 kcal/mol

Physical Properties
Molecular Weight: 269.684 g/mol	logS: -2.86448	SlogP: -0.5213	Reactive groups: 1

Topological Properties
Globularity: 0.0978504	Sterimol/B1: 2.26714	Sterimol/B2: 3.06612	Sterimol/B3: 4.11969
Sterimol/B4: 7.60838	Sterimol/L: 11.6868

Surface and Volume Properties
Accessible surface: 463.229	Positive charged surface: 200.897	Negative charged surface: 262.333	Volume: 238.125
Hydrophobic surface: 188.13	Hydrophilic surface: 275.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02305693
NCID-ZINC01669628