MMsINC Database Search


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MMsINC code: MMs03891818

Type: Neutral
Formula: C₁₃H₁₈ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(=O)NC

InChI:

InChI=1/C13H18ClNO3/c1-4-6-18-12-10(14)7-9(13(16)15-3)8-11(12)17-5-2/h7-8H,4-6H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.244 kcal/mol

Physical Properties
Molecular Weight: 271.744 g/mol	logS: -3.22225	SlogP: 2.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0409957	Sterimol/B1: 2.20786	Sterimol/B2: 3.68089	Sterimol/B3: 3.979
Sterimol/B4: 8.14067	Sterimol/L: 15.4295

Surface and Volume Properties
Accessible surface: 530.083	Positive charged surface: 360.861	Negative charged surface: 169.222	Volume: 258.75
Hydrophobic surface: 425.588	Hydrophilic surface: 104.495

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