MMsINC Database Search


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MMsINC code: MMs00051457

Type: Neutral
Formula: C₁₅H₁₄ClNO

SMILES:

ClCC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H14ClNO/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7434 kcal/mol

Physical Properties
Molecular Weight: 259.736 g/mol	logS: -3.97821	SlogP: 3.6606	Reactive groups: 1

Topological Properties
Globularity: 0.0663364	Sterimol/B1: 3.0462	Sterimol/B2: 3.05579	Sterimol/B3: 3.56999
Sterimol/B4: 8.84685	Sterimol/L: 12.3494

Surface and Volume Properties
Accessible surface: 468.371	Positive charged surface: 228.11	Negative charged surface: 229.405	Volume: 250.5
Hydrophobic surface: 371.135	Hydrophilic surface: 97.236

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.