MMsINC Database Search


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MMsINC code: MMs00598988

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C13H16ClNO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9743 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -3.03714	SlogP: 2.014	Reactive groups: 0

Topological Properties
Globularity: 0.0247945	Sterimol/B1: 2.53465	Sterimol/B2: 2.74037	Sterimol/B3: 3.39152
Sterimol/B4: 5.22262	Sterimol/L: 18.0996

Surface and Volume Properties
Accessible surface: 517.266	Positive charged surface: 320.667	Negative charged surface: 196.599	Volume: 250
Hydrophobic surface: 449.864	Hydrophilic surface: 67.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.