MMsINC Database Search


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MMsINC code: MMs01637442

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO

SMILES:

Clc1cc(NC(=O)C(Cl)c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C14H10Cl3NO/c15-10-6-11(16)8-12(7-10)18-14(19)13(17)9-4-2-1-3-5-9/h1-8,13H,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5545 kcal/mol

Physical Properties
Molecular Weight: 314.599 g/mol	logS: -5.58873	SlogP: 5.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0694869	Sterimol/B1: 3.09432	Sterimol/B2: 4.49595	Sterimol/B3: 4.85735
Sterimol/B4: 4.94324	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 521.53	Positive charged surface: 180.18	Negative charged surface: 341.35	Volume: 263.75
Hydrophobic surface: 428.268	Hydrophilic surface: 93.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.