MMsINC Database Search


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MMsINC code: MMs00745557

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1OC

InChI:

InChI=1/C17H18ClNO3/c1-3-10-22-14-7-4-12(5-8-14)17(20)19-13-6-9-16(21-2)15(18)11-13/h4-9,11H,3,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6096 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.7189	SlogP: 4.3897	Reactive groups: 0

Topological Properties
Globularity: 0.0130663	Sterimol/B1: 2.20883	Sterimol/B2: 2.9487	Sterimol/B3: 3.11602
Sterimol/B4: 6.08563	Sterimol/L: 20.4678

Surface and Volume Properties
Accessible surface: 591.8	Positive charged surface: 358.441	Negative charged surface: 233.358	Volume: 300.875
Hydrophobic surface: 519.79	Hydrophilic surface: 72.01

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.