MMsINC Database Search


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MMsINC code: MMs01443338

Type: Neutral
Formula: C₁₆H₂₀ClNO₅

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C16H20ClNO5/c1-21-13-8-10(7-12(17)15(13)22-2)16(20)23-9-14(19)18-11-5-3-4-6-11/h7-8,11H,3-6,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6746 kcal/mol

Physical Properties
Molecular Weight: 341.791 g/mol	logS: -3.73015	SlogP: 2.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0285745	Sterimol/B1: 1.98052	Sterimol/B2: 3.25522	Sterimol/B3: 3.71057
Sterimol/B4: 7.92964	Sterimol/L: 18.3805

Surface and Volume Properties
Accessible surface: 616.092	Positive charged surface: 429.159	Negative charged surface: 186.933	Volume: 311.375
Hydrophobic surface: 517.237	Hydrophilic surface: 98.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.