MMsINC Database Search


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MMsINC code: MMs03566922

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)CC(N)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2523 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.58094	SlogP: 1.77287	Reactive groups: 0

Topological Properties
Globularity: 0.0449485	Sterimol/B1: 2.89577	Sterimol/B2: 3.09819	Sterimol/B3: 4.22192
Sterimol/B4: 5.12461	Sterimol/L: 14.3204

Surface and Volume Properties
Accessible surface: 452.923	Positive charged surface: 254.786	Negative charged surface: 198.136	Volume: 215.5
Hydrophobic surface: 351.163	Hydrophilic surface: 101.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.