MMsINC Database Search


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MMsINC code: MMs02998990

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

Oc1c(cc(cc1C)CCC(=O)C)C

InChI:

InChI=1/C12H16O2/c1-8-6-11(5-4-10(3)13)7-9(2)12(8)14/h6-7,14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9904 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.59953	SlogP: 2.53061	Reactive groups: 1

Topological Properties
Globularity: 0.0716662	Sterimol/B1: 2.24326	Sterimol/B2: 2.99563	Sterimol/B3: 3.43732
Sterimol/B4: 7.25793	Sterimol/L: 12.8855

Surface and Volume Properties
Accessible surface: 431.752	Positive charged surface: 282.043	Negative charged surface: 149.71	Volume: 206
Hydrophobic surface: 358.907	Hydrophilic surface: 72.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.