MMsINC Database Search


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MMsINC code: MMs02588164

Type: Neutral
Formula: C₂₃H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1onc2c1cc(cc2)\C=C\1/N=C(OC/1=O)c1ccccc1

InChI:

InChI=1/C23H13ClN2O3/c24-17-9-7-15(8-10-17)21-18-12-14(6-11-19(18)26-29-21)13-20-23(27)28-22(25-20)16-4-2-1-3-5-16/h1-13H/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.352 kcal/mol

Physical Properties
Molecular Weight: 400.821 g/mol	logS: -8.67951	SlogP: 5.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0484007	Sterimol/B1: 3.07207	Sterimol/B2: 3.78133	Sterimol/B3: 6.52228
Sterimol/B4: 7.32878	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 639.77	Positive charged surface: 296.478	Negative charged surface: 339.58	Volume: 355
Hydrophobic surface: 541.644	Hydrophilic surface: 98.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.