MMsINC Database Search


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MMsINC code: MMs01585583

Type: Neutral
Formula: C₁₆H₂₀ClNO₄

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-7-6-11(17)8-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4364 kcal/mol

Physical Properties
Molecular Weight: 325.792 g/mol	logS: -3.98443	SlogP: 2.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0483993	Sterimol/B1: 2.15537	Sterimol/B2: 2.39544	Sterimol/B3: 4.90288
Sterimol/B4: 6.05378	Sterimol/L: 18.278

Surface and Volume Properties
Accessible surface: 580.496	Positive charged surface: 354.993	Negative charged surface: 225.503	Volume: 299.75
Hydrophobic surface: 444.52	Hydrophilic surface: 135.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.