MMsINC Database Search


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MMsINC code: MMs02672242

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7564 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.79355	SlogP: 3.3136	Reactive groups: 0

Topological Properties
Globularity: 0.101177	Sterimol/B1: 2.61152	Sterimol/B2: 3.60982	Sterimol/B3: 3.62794
Sterimol/B4: 4.52256	Sterimol/L: 14.485

Surface and Volume Properties
Accessible surface: 456.475	Positive charged surface: 287.612	Negative charged surface: 168.862	Volume: 222.5
Hydrophobic surface: 352.313	Hydrophilic surface: 104.162

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.