MMsINC Database Search


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MMsINC code: MMs02312929

Type: Ionized
Formula: C₁₈H₁₉ClNO₂-

SMILES:

ClCCN(Cc1ccccc1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C18H20ClNO2/c19-12-13-20(14-16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-11-18(21)22/h1-7,9-10H,8,11-14H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1512 kcal/mol

Physical Properties
Molecular Weight: 316.808 g/mol	logS: -4.01871	SlogP: 2.88087	Reactive groups: 1

Topological Properties
Globularity: 0.0731929	Sterimol/B1: 2.24763	Sterimol/B2: 2.27653	Sterimol/B3: 4.38655
Sterimol/B4: 9.56043	Sterimol/L: 16.5661

Surface and Volume Properties
Accessible surface: 579.313	Positive charged surface: 299.501	Negative charged surface: 279.812	Volume: 311.25
Hydrophobic surface: 403.082	Hydrophilic surface: 176.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02312928
NCID-ZINC01678045