MMsINC Database Search


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MMsINC code: MMs00509475

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O

InChI:

InChI=1/C22H16ClNO3/c1-12-3-6-18-15(9-12)16(22(25)26)11-19(24-18)21-8-7-20(27-21)14-5-4-13(2)17(23)10-14/h3-11H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3431 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -7.66931	SlogP: 6.13024	Reactive groups: 0

Topological Properties
Globularity: 0.00291949	Sterimol/B1: 2.10329	Sterimol/B2: 2.51198	Sterimol/B3: 4.71263
Sterimol/B4: 5.83498	Sterimol/L: 19.6008

Surface and Volume Properties
Accessible surface: 637.403	Positive charged surface: 325.409	Negative charged surface: 306.402	Volume: 345.5
Hydrophobic surface: 526.594	Hydrophilic surface: 110.809

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

MMs00509476
CHEMBLOCK-ZINC00934726