MMsINC Database Search


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MMsINC code: MMs02785186

Type: Neutral
Formula: C₁₅H₁₃ClINO₂

SMILES:

Ic1ccc(NC(=O)c2cc(Cl)c(OCC)cc2)cc1

InChI:

InChI=1/C15H13ClINO2/c1-2-20-14-8-3-10(9-13(14)16)15(19)18-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.467 kcal/mol

Physical Properties
Molecular Weight: 401.631 g/mol	logS: -5.45827	SlogP: 4.5956	Reactive groups: 0

Topological Properties
Globularity: 0.012397	Sterimol/B1: 2.59937	Sterimol/B2: 2.7979	Sterimol/B3: 3.76932
Sterimol/B4: 4.98024	Sterimol/L: 19.3692

Surface and Volume Properties
Accessible surface: 565.727	Positive charged surface: 247.529	Negative charged surface: 318.198	Volume: 289.875
Hydrophobic surface: 503.263	Hydrophilic surface: 62.464

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.