MMsINC Database Search


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MMsINC code: MMs00044704

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7193 kcal/mol

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

Topological Properties
Globularity: 0.0663379	Sterimol/B1: 2.79939	Sterimol/B2: 2.9779	Sterimol/B3: 3.63795
Sterimol/B4: 9.10361	Sterimol/L: 12.3496

Surface and Volume Properties
Accessible surface: 470.692	Positive charged surface: 230.323	Negative charged surface: 229.513	Volume: 250.625
Hydrophobic surface: 372.3	Hydrophilic surface: 98.392

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.