MMsINC Database Search


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MMsINC code: MMs02122702

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂

SMILES:

Clc1cc2N(C\C=C\CCl)C(Oc2cc1)=O

InChI:

InChI=1/C11H9Cl2NO2/c12-5-1-2-6-14-9-7-8(13)3-4-10(9)16-11(14)15/h1-4,7H,5-6H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6276 kcal/mol

Physical Properties
Molecular Weight: 258.104 g/mol	logS: -4.06176	SlogP: 3.4538	Reactive groups: 1

Topological Properties
Globularity: 0.0997049	Sterimol/B1: 3.28537	Sterimol/B2: 3.94204	Sterimol/B3: 4.63375
Sterimol/B4: 5.04652	Sterimol/L: 13.3443

Surface and Volume Properties
Accessible surface: 452.735	Positive charged surface: 202.367	Negative charged surface: 250.368	Volume: 217.25
Hydrophobic surface: 277.208	Hydrophilic surface: 175.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.