MMsINC Database Search


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MMsINC code: MMs02556314

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)-c1nc2c(cc(cc2)CC)c(c1)C(O)=O

InChI:

InChI=1/C22H16ClNO3/c1-2-13-6-7-18-16(10-13)17(22(25)26)12-19(24-18)21-9-8-20(27-21)14-4-3-5-15(23)11-14/h3-12H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9226 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -8.02406	SlogP: 6.07577	Reactive groups: 0

Topological Properties
Globularity: 0.00970482	Sterimol/B1: 2.01657	Sterimol/B2: 3.45957	Sterimol/B3: 4.61869
Sterimol/B4: 5.93546	Sterimol/L: 20.2722

Surface and Volume Properties
Accessible surface: 638.261	Positive charged surface: 325.69	Negative charged surface: 307.392	Volume: 346.375
Hydrophobic surface: 502.606	Hydrophilic surface: 135.655

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

MMs02556315
OTAVA-ZINC00934744