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MMsINC code: MMs03071964

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C20H17Cl2NO2/c1-3-11(2)12-4-7-18-15(8-12)16(20(24)25)10-19(23-18)14-6-5-13(21)9-17(14)22/h4-11H,3H2,1-2H3,(H,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.882 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -7.82616	SlogP: 6.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0505143	Sterimol/B1: 2.41168	Sterimol/B2: 4.26041	Sterimol/B3: 4.84973
Sterimol/B4: 6.33268	Sterimol/L: 18.3997

Surface and Volume Properties
Accessible surface: 606.567	Positive charged surface: 297.5	Negative charged surface: 300.177	Volume: 339.875
Hydrophobic surface: 463.62	Hydrophilic surface: 142.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03071965
PUBCHEM-ZINC03757406