MMsINC Database Search


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MMsINC code: MMs00047218

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

ClCc1ccccc1CCOC(=O)c1ccccc1

InChI:

InChI=1/C16H15ClO2/c17-12-15-9-5-4-6-13(15)10-11-19-16(18)14-7-2-1-3-8-14/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0826 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -4.33482	SlogP: 4.09127	Reactive groups: 1

Topological Properties
Globularity: 0.0756349	Sterimol/B1: 3.45211	Sterimol/B2: 4.16499	Sterimol/B3: 4.19699
Sterimol/B4: 5.06903	Sterimol/L: 16.4362

Surface and Volume Properties
Accessible surface: 524.189	Positive charged surface: 267.514	Negative charged surface: 256.675	Volume: 265.75
Hydrophobic surface: 411.559	Hydrophilic surface: 112.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.