MMsINC Database Search


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MMsINC code: MMs00083320

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1ccccc1C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H12ClNO/c16-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4454 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -4.21707	SlogP: 3.19717	Reactive groups: 0

Topological Properties
Globularity: 0.213719	Sterimol/B1: 2.39336	Sterimol/B2: 3.34698	Sterimol/B3: 4.55987
Sterimol/B4: 6.84323	Sterimol/L: 11.5635

Surface and Volume Properties
Accessible surface: 440.624	Positive charged surface: 215.917	Negative charged surface: 224.707	Volume: 237.125
Hydrophobic surface: 371.041	Hydrophilic surface: 69.583

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.