MMsINC Database Search


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MMsINC code: MMs00784867

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H11Cl2NO/c18-13-7-4-11(15(19)10-13)5-8-14-9-6-12-2-1-3-16(21)17(12)20-14/h1-10,21H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2872 kcal/mol

Physical Properties
Molecular Weight: 316.187 g/mol	logS: -5.48025	SlogP: 5.4176	Reactive groups: 0

Topological Properties
Globularity: 0.00133975	Sterimol/B1: 2.12769	Sterimol/B2: 2.19003	Sterimol/B3: 4.55332
Sterimol/B4: 4.96342	Sterimol/L: 17.4893

Surface and Volume Properties
Accessible surface: 538.281	Positive charged surface: 219.926	Negative charged surface: 312.82	Volume: 279.625
Hydrophobic surface: 473.05	Hydrophilic surface: 65.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.