MMsINC Database Search


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MMsINC code: MMs02794375

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1cc(ccc1)CCC(Oc1ccccc1C)=O

InChI:

InChI=1/C16H15ClO2/c1-12-5-2-3-8-15(12)19-16(18)10-9-13-6-4-7-14(17)11-13/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3658 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -4.33709	SlogP: 4.18659	Reactive groups: 0

Topological Properties
Globularity: 0.0274638	Sterimol/B1: 2.2906	Sterimol/B2: 2.41668	Sterimol/B3: 3.26739
Sterimol/B4: 6.62087	Sterimol/L: 16.3346

Surface and Volume Properties
Accessible surface: 518.585	Positive charged surface: 259.791	Negative charged surface: 258.794	Volume: 264.375
Hydrophobic surface: 490.752	Hydrophilic surface: 27.833

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.