MMsINC Database Search


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MMsINC code: MMs02338137

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

OC(C(O)=O)(c1c(C)c(cc(C)c1C)C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-11-10-12(2)14(4)16(13(11)3)18(21,17(19)20)15-8-6-5-7-9-15/h5-10,21H,1-4H3,(H,19,20)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.086 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.81532	SlogP: 3.55228	Reactive groups: 0

Topological Properties
Globularity: 0.195862	Sterimol/B1: 3.90838	Sterimol/B2: 4.56375	Sterimol/B3: 4.65447
Sterimol/B4: 5.93236	Sterimol/L: 13.0441

Surface and Volume Properties
Accessible surface: 481.442	Positive charged surface: 282.286	Negative charged surface: 199.156	Volume: 279.625
Hydrophobic surface: 391.601	Hydrophilic surface: 89.841

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02338138
NCID-ZINC01710987