MMsINC Database Search


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MMsINC code: MMs02869135

Type: Neutral
Formula: C₁₆H₂₀ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)C1CCCC1)C(OCCC)=O

InChI:

InChI=1/C16H20ClNO3/c1-2-9-21-16(20)12-7-8-13(17)14(10-12)18-15(19)11-5-3-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4226 kcal/mol

Physical Properties
Molecular Weight: 309.793 g/mol	logS: -4.57127	SlogP: 4.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0229358	Sterimol/B1: 2.59689	Sterimol/B2: 2.85458	Sterimol/B3: 3.28995
Sterimol/B4: 7.44013	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 576.546	Positive charged surface: 371.225	Negative charged surface: 205.322	Volume: 293.5
Hydrophobic surface: 486.517	Hydrophilic surface: 90.029

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

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.