MMsINC Database Search


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MMsINC code: MMs01384289

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO₂

SMILES:

Clc1cc(NC(OCc2ccc(Cl)cc2)=O)ccc1Cl

InChI:

InChI=1/C14H10Cl3NO2/c15-10-3-1-9(2-4-10)8-20-14(19)18-11-5-6-12(16)13(17)7-11/h1-7H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8897 kcal/mol

Physical Properties
Molecular Weight: 330.598 g/mol	logS: -5.63456	SlogP: 5.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0421906	Sterimol/B1: 2.58754	Sterimol/B2: 2.67477	Sterimol/B3: 3.96525
Sterimol/B4: 5.46406	Sterimol/L: 18.6139

Surface and Volume Properties
Accessible surface: 546.912	Positive charged surface: 217.239	Negative charged surface: 329.673	Volume: 271.5
Hydrophobic surface: 482.335	Hydrophilic surface: 64.577

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

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Ions/Tautomers related molecules: no related molecules available.