MMsINC Database Search


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MMsINC code: MMs02362875

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(NC(OC\C=C\c2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO3/c1-21-16-10-9-14(18)12-15(16)19-17(20)22-11-5-8-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6482 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.72218	SlogP: 4.6105	Reactive groups: 0

Topological Properties
Globularity: 0.01261	Sterimol/B1: 2.53555	Sterimol/B2: 2.60305	Sterimol/B3: 3.49803
Sterimol/B4: 8.67198	Sterimol/L: 18.2664

Surface and Volume Properties
Accessible surface: 587.331	Positive charged surface: 335.732	Negative charged surface: 251.599	Volume: 295.125
Hydrophobic surface: 503.785	Hydrophilic surface: 83.546

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.