MMsINC Database Search


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MMsINC code: MMs02065137

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)COc1c2c(ccc1)C(=O)NCC2

InChI:

InChI=1/C16H13Cl2NO2/c17-13-5-4-10(8-14(13)18)9-21-15-3-1-2-12-11(15)6-7-19-16(12)20/h1-5,8H,6-7,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8734 kcal/mol

Physical Properties
Molecular Weight: 322.191 g/mol	logS: -5.00174	SlogP: 4.12467	Reactive groups: 0

Topological Properties
Globularity: 0.0807586	Sterimol/B1: 2.54301	Sterimol/B2: 3.95747	Sterimol/B3: 4.34352
Sterimol/B4: 7.51187	Sterimol/L: 16.0192

Surface and Volume Properties
Accessible surface: 534.719	Positive charged surface: 269.984	Negative charged surface: 264.735	Volume: 281.5
Hydrophobic surface: 455.862	Hydrophilic surface: 78.857

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.