MMsINC Database Search


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MMsINC code: MMs02674717

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO₂

SMILES:

Clc1cc(NC(Oc2ccc(Cl)cc2Cl)=O)ccc1C

InChI:

InChI=1/C14H10Cl3NO2/c1-8-2-4-10(7-11(8)16)18-14(19)20-13-5-3-9(15)6-12(13)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0863 kcal/mol

Physical Properties
Molecular Weight: 330.598 g/mol	logS: -5.75946	SlogP: 5.56612	Reactive groups: 0

Topological Properties
Globularity: 0.0622539	Sterimol/B1: 2.70779	Sterimol/B2: 3.45188	Sterimol/B3: 4.18261
Sterimol/B4: 5.16046	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 530.633	Positive charged surface: 201.224	Negative charged surface: 329.409	Volume: 269.625
Hydrophobic surface: 483.835	Hydrophilic surface: 46.798

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.