MMsINC Database Search


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MMsINC code: MMs00629479

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccccc1OCC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H15ClO2/c1-11-7-8-13(9-12(11)2)15(18)10-19-16-6-4-3-5-14(16)17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1967 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -5.21664	SlogP: 4.21854	Reactive groups: 0

Topological Properties
Globularity: 0.00798972	Sterimol/B1: 2.37611	Sterimol/B2: 2.51186	Sterimol/B3: 2.68192
Sterimol/B4: 6.45276	Sterimol/L: 15.9118

Surface and Volume Properties
Accessible surface: 514.19	Positive charged surface: 257.697	Negative charged surface: 256.493	Volume: 264.25
Hydrophobic surface: 476.032	Hydrophilic surface: 38.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.