MMsINC Database Search


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MMsINC code: MMs00085407

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(NC=2CC(CC(=O)C=2)c2occc2)cc1

InChI:

InChI=1/C16H14ClNO2/c17-12-3-5-13(6-4-12)18-14-8-11(9-15(19)10-14)16-2-1-7-20-16/h1-7,10-11,18H,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5001 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.18653	SlogP: 4.3755	Reactive groups: 1

Topological Properties
Globularity: 0.123778	Sterimol/B1: 2.80931	Sterimol/B2: 2.83391	Sterimol/B3: 4.25865
Sterimol/B4: 7.51445	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 515.816	Positive charged surface: 244.816	Negative charged surface: 271	Volume: 266
Hydrophobic surface: 445.371	Hydrophilic surface: 70.445

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.