MMsINC Database Search


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MMsINC code: MMs00001349

Type: Ionized
Formula: C₁₁H₁₅ClNO₂+

SMILES:

Clc1ccc(cc1)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C11H14ClNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.52121 kcal/mol

Physical Properties
Molecular Weight: 228.699 g/mol	logS: -2.377	SlogP: 1.6717	Reactive groups: 1

Topological Properties
Globularity: 0.0950341	Sterimol/B1: 2.44773	Sterimol/B2: 3.45809	Sterimol/B3: 3.72826
Sterimol/B4: 5.12952	Sterimol/L: 15.8961

Surface and Volume Properties
Accessible surface: 460.689	Positive charged surface: 280.686	Negative charged surface: 180.003	Volume: 218.625
Hydrophobic surface: 353.614	Hydrophilic surface: 107.075

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

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Parent related molecule:

MMs00001348
ACDBLOCKS-ZINC03678294