MMsINC Database Search


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MMsINC code: MMs02845500

Type: Ionized
Formula: C₁₅H₁₉Cl₂N₂O₃-

SMILES:

ClCCN(CCCl)c1cc(ccc1C)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C15H20Cl2N2O3/c1-10-3-4-12(14(20)18-11(2)15(21)22)9-13(10)19(7-5-16)8-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,18,20)(H,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7378 kcal/mol

Physical Properties
Molecular Weight: 346.234 g/mol	logS: -3.73295	SlogP: 1.14722	Reactive groups: 1

Topological Properties
Globularity: 0.0994616	Sterimol/B1: 2.28385	Sterimol/B2: 3.00207	Sterimol/B3: 5.51487
Sterimol/B4: 7.52106	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 583.342	Positive charged surface: 276.439	Negative charged surface: 306.903	Volume: 314.25
Hydrophobic surface: 295.126	Hydrophilic surface: 288.216

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:

MMs02845499
PUBCHEM-ZINC02004927