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ENAMINE-ZINC06175814

MMsINC code: MMs01659369

Type: Ionized
Formula: C₂₂H₁₆Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C

InChI:

InChI=1/C22H17Cl2NO2/c1-12-8-14(10-13-6-7-15(23)11-18(13)24)21-17(9-12)20(22(26)27)16-4-2-3-5-19(16)25-21/h2-7,10-12H,8-9H2,1H3,(H,26,27)/p-1/b14-10+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6306 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.281 g/mol	logS: -7.17787	SlogP: 5.02797	Reactive groups: 0

Topological Properties
Globularity: 0.0670862	Sterimol/B1: 2.25293	Sterimol/B2: 4.07065	Sterimol/B3: 4.47831
Sterimol/B4: 9.27198	Sterimol/L: 17.4587

Surface and Volume Properties
Accessible surface: 615.217	Positive charged surface: 272.551	Negative charged surface: 338.053	Volume: 355.125
Hydrophobic surface: 508.676	Hydrophilic surface: 106.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01659368
ENAMINE-ZINC06175814