MMsINC Database Search


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MMsINC code: MMs03263986

Type: Ionized
Formula: C₁₂H₁₅ClNO₂-

SMILES:

ClCCNc1ccc(cc1)CCCC(=O)[O-]

InChI:

InChI=1/C12H16ClNO2/c13-8-9-14-11-6-4-10(5-7-11)2-1-3-12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7964 kcal/mol

Physical Properties
Molecular Weight: 240.71 g/mol	logS: -2.63508	SlogP: 1.40987	Reactive groups: 1

Topological Properties
Globularity: 0.0636901	Sterimol/B1: 2.35605	Sterimol/B2: 3.1945	Sterimol/B3: 4.23408
Sterimol/B4: 5.32897	Sterimol/L: 16.9903

Surface and Volume Properties
Accessible surface: 485.87	Positive charged surface: 270.47	Negative charged surface: 215.4	Volume: 231.875
Hydrophobic surface: 298.545	Hydrophilic surface: 187.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03263985
PUBCHEM-ZINC05420751