MMsINC Database Search


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MMsINC code: MMs02231389

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)CC

InChI:

InChI=1/C12H16O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.923 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.89269	SlogP: 2.60687	Reactive groups: 1

Topological Properties
Globularity: 0.049948	Sterimol/B1: 2.81668	Sterimol/B2: 2.96134	Sterimol/B3: 3.41079
Sterimol/B4: 4.35655	Sterimol/L: 15.6699

Surface and Volume Properties
Accessible surface: 436.381	Positive charged surface: 310.348	Negative charged surface: 126.033	Volume: 208.375
Hydrophobic surface: 376.496	Hydrophilic surface: 59.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.