MMsINC Database Search


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MMsINC code: MMs02105016

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1COc1cc2n3c(C=CC=C3)c(c2cc1)C(OCC)=O

InChI:

InChI=1/C22H17Cl2NO3/c1-2-27-22(26)21-15-10-9-14(12-20(15)25-11-4-3-8-19(21)25)28-13-16-17(23)6-5-7-18(16)24/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.789 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -6.6183	SlogP: 6.4677	Reactive groups: 0

Topological Properties
Globularity: 0.0496067	Sterimol/B1: 2.20645	Sterimol/B2: 3.60518	Sterimol/B3: 5.72274
Sterimol/B4: 9.88607	Sterimol/L: 18.3386

Surface and Volume Properties
Accessible surface: 668.421	Positive charged surface: 303.164	Negative charged surface: 360.576	Volume: 369
Hydrophobic surface: 604.75	Hydrophilic surface: 63.671

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.