MMsINC Database Search


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MMsINC code: MMs00613514

Type: Neutral
Formula: C₁₁H₁₆ClNO₂

SMILES:

ClCC(O)CNc1ccc(OCC)cc1

InChI:

InChI=1/C11H16ClNO2/c1-2-15-11-5-3-9(4-6-11)13-8-10(14)7-12/h3-6,10,13-14H,2,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6224 kcal/mol

Physical Properties
Molecular Weight: 229.707 g/mol	logS: -2.12167	SlogP: 2.0969	Reactive groups: 1

Topological Properties
Globularity: 0.0271557	Sterimol/B1: 2.63331	Sterimol/B2: 2.69653	Sterimol/B3: 3.05601
Sterimol/B4: 5.0785	Sterimol/L: 16.5025

Surface and Volume Properties
Accessible surface: 475.519	Positive charged surface: 292.201	Negative charged surface: 183.319	Volume: 222.25
Hydrophobic surface: 316.733	Hydrophilic surface: 158.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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.