MMsINC Database Search


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MMsINC code: MMs00492490

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)\C=C\c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C17H16ClNO3/c1-21-15-9-3-12(11-16(15)22-2)4-10-17(20)19-14-7-5-13(18)6-8-14/h3-11H,1-2H3,(H,19,20)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4921 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.69574	SlogP: 4.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0115681	Sterimol/B1: 2.01225	Sterimol/B2: 2.57646	Sterimol/B3: 2.83228
Sterimol/B4: 7.54906	Sterimol/L: 19.2806

Surface and Volume Properties
Accessible surface: 585.258	Positive charged surface: 345.895	Negative charged surface: 239.363	Volume: 295.75
Hydrophobic surface: 520.767	Hydrophilic surface: 64.491

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.