MMsINC Database Search


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MMsINC code: MMs03521799

Type: Neutral
Formula: C₁₆H₂₃ClO₂

SMILES:

ClCCCC1(Oc2c(CC1)c(C)c(O)c(C)c2C)C

InChI:

InChI=1/C16H23ClO2/c1-10-11(2)15-13(12(3)14(10)18)6-8-16(4,19-15)7-5-9-17/h18H,5-9H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0082 kcal/mol

Physical Properties
Molecular Weight: 282.811 g/mol	logS: -3.43639	SlogP: 4.42013	Reactive groups: 1

Topological Properties
Globularity: 0.0811562	Sterimol/B1: 2.38505	Sterimol/B2: 3.33173	Sterimol/B3: 3.48845
Sterimol/B4: 7.20609	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 511.559	Positive charged surface: 323.733	Negative charged surface: 187.826	Volume: 282.875
Hydrophobic surface: 387.174	Hydrophilic surface: 124.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.