MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00547927

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(OC)=O

InChI:

InChI=1/C18H14ClNO3/c1-23-18(22)17(21)15-11-20(16-5-3-2-4-14(15)16)10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9159 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -4.78406	SlogP: 3.9651	Reactive groups: 0

Topological Properties
Globularity: 0.094963	Sterimol/B1: 3.88374	Sterimol/B2: 4.08211	Sterimol/B3: 4.12815
Sterimol/B4: 8.27432	Sterimol/L: 15.1511

Surface and Volume Properties
Accessible surface: 556.931	Positive charged surface: 289.768	Negative charged surface: 261.469	Volume: 300
Hydrophobic surface: 462.358	Hydrophilic surface: 94.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.