MMsINC Database Search


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MMsINC code: MMs03069037

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1cc(OCc2ccccc2)ccc1-c1cn2c(C=CC=C2)c1C(O)=O

InChI:

InChI=1/C22H16ClNO3/c23-19-12-16(27-14-15-6-2-1-3-7-15)9-10-17(19)18-13-24-11-5-4-8-20(24)21(18)22(25)26/h1-13H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8296 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -5.72417	SlogP: 5.8496	Reactive groups: 0

Topological Properties
Globularity: 0.0319001	Sterimol/B1: 3.52794	Sterimol/B2: 4.16704	Sterimol/B3: 4.33794
Sterimol/B4: 5.2718	Sterimol/L: 20.0754

Surface and Volume Properties
Accessible surface: 636.621	Positive charged surface: 311.405	Negative charged surface: 325.215	Volume: 347.5
Hydrophobic surface: 539.16	Hydrophilic surface: 97.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03069038
PUBCHEM-ZINC03748572