MMsINC Database Search


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MMsINC code: MMs02338135

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

OC(C(O)=O)(c1cc(C)c(C)c(C)c1C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-11-10-16(14(4)13(3)12(11)2)18(21,17(19)20)15-8-6-5-7-9-15/h5-10,21H,1-4H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.227 kcal/mol

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

Topological Properties
Globularity: 0.197572	Sterimol/B1: 3.24994	Sterimol/B2: 4.22953	Sterimol/B3: 4.6125
Sterimol/B4: 6.88283	Sterimol/L: 13.1052

Surface and Volume Properties
Accessible surface: 501.443	Positive charged surface: 288.527	Negative charged surface: 212.917	Volume: 284.5
Hydrophobic surface: 403.811	Hydrophilic surface: 97.632

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

MMs02338136
NCID-ZINC01710986