MMsINC Database Search


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MMsINC code: MMs00083318

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1ccc(cc1)C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H12ClNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9964 kcal/mol

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

Topological Properties
Globularity: 0.229334	Sterimol/B1: 3.07247	Sterimol/B2: 3.33017	Sterimol/B3: 4.58299
Sterimol/B4: 6.90115	Sterimol/L: 12.6268

Surface and Volume Properties
Accessible surface: 452.977	Positive charged surface: 214.561	Negative charged surface: 238.416	Volume: 239.25
Hydrophobic surface: 382.126	Hydrophilic surface: 70.851

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.