MMsINC Database Search


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MMsINC code: MMs01126890

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)C(Oc1n(nc(c1)-c1ccccc1)-c1ccc(OC)cc1)=O

InChI:

InChI=1/C23H17ClN2O3/c1-28-20-12-10-19(11-13-20)26-22(15-21(25-26)16-6-3-2-4-7-16)29-23(27)17-8-5-9-18(24)14-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.264 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -7.14396	SlogP: 5.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0201295	Sterimol/B1: 2.252	Sterimol/B2: 2.5407	Sterimol/B3: 3.51472
Sterimol/B4: 12.2253	Sterimol/L: 17.1342

Surface and Volume Properties
Accessible surface: 682.428	Positive charged surface: 343.472	Negative charged surface: 338.957	Volume: 373
Hydrophobic surface: 626.441	Hydrophilic surface: 55.987

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: 1

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Ions/Tautomers related molecules: no related molecules available.