MMsINC Database Search


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MMsINC code: MMs03252120

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

o1c(C(=O)C(C)C)c(cc1C(C)C)C

InChI:

InChI=1/C12H18O2/c1-7(2)10-6-9(5)12(14-10)11(13)8(3)4/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.813 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.72966	SlogP: 3.55012	Reactive groups: 0

Topological Properties
Globularity: 0.153165	Sterimol/B1: 2.17454	Sterimol/B2: 3.36733	Sterimol/B3: 3.86447
Sterimol/B4: 7.36188	Sterimol/L: 11.5575

Surface and Volume Properties
Accessible surface: 439.039	Positive charged surface: 302.071	Negative charged surface: 136.968	Volume: 211.625
Hydrophobic surface: 340.691	Hydrophilic surface: 98.348

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.