MMsINC Database Search


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MMsINC code: MMs02940877

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1OCCC)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C17H13Cl2NO3/c1-2-7-22-16-14(18)8-12(9-15(16)19)17(21)23-13-5-3-11(10-20)4-6-13/h3-6,8-9H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1925 kcal/mol

Physical Properties
Molecular Weight: 350.201 g/mol	logS: -5.89781	SlogP: 4.87308	Reactive groups: 0

Topological Properties
Globularity: 0.0368632	Sterimol/B1: 2.73959	Sterimol/B2: 2.76871	Sterimol/B3: 5.10858
Sterimol/B4: 5.60869	Sterimol/L: 20.4229

Surface and Volume Properties
Accessible surface: 601.222	Positive charged surface: 283.578	Negative charged surface: 317.644	Volume: 310.125
Hydrophobic surface: 460.279	Hydrophilic surface: 140.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.