MMsINC Database Search


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MMsINC code: MMs00000780

Type: Ionized
Formula: C₁₂H₁₇ClNO₂+

SMILES:

Clc1cc(ccc1C)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1868 kcal/mol

Physical Properties
Molecular Weight: 242.726 g/mol	logS: -2.53747	SlogP: 1.98012	Reactive groups: 1

Topological Properties
Globularity: 0.0815512	Sterimol/B1: 2.17377	Sterimol/B2: 3.41669	Sterimol/B3: 4.85546
Sterimol/B4: 5.58372	Sterimol/L: 15.7305

Surface and Volume Properties
Accessible surface: 482.823	Positive charged surface: 309.43	Negative charged surface: 173.393	Volume: 237.25
Hydrophobic surface: 378.168	Hydrophilic surface: 104.655

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

MMs00000779
ACDBLOCKS-ZINC02553916