MMsINC Database Search


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MMsINC code: MMs03523689

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(Cc1ccc(cc1)C)(C)C)C(=O)C

InChI:

InChI=1/C13H18O2/c1-10-5-7-12(8-6-10)9-13(3,4)15-11(2)14/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2417 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.96378	SlogP: 2.87919	Reactive groups: 0

Topological Properties
Globularity: 0.143654	Sterimol/B1: 3.06197	Sterimol/B2: 3.97339	Sterimol/B3: 4.00277
Sterimol/B4: 4.77867	Sterimol/L: 12.1697

Surface and Volume Properties
Accessible surface: 441.603	Positive charged surface: 276.538	Negative charged surface: 165.065	Volume: 223.625
Hydrophobic surface: 384.474	Hydrophilic surface: 57.129

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.