MMsINC Database Search


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MMsINC code: MMs02421621

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C(=O)C)C1C2CC(CC2CC(=O)C)C1

InChI:

InChI=1/C12H18O3/c1-7(13)3-10-4-9-5-11(10)12(6-9)15-8(2)14/h9-12H,3-6H2,1-2H3/t9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1157 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.67213	SlogP: 1.9433	Reactive groups: 1

Topological Properties
Globularity: 0.107629	Sterimol/B1: 2.64371	Sterimol/B2: 3.33247	Sterimol/B3: 3.67743
Sterimol/B4: 5.46288	Sterimol/L: 14.3308

Surface and Volume Properties
Accessible surface: 437.717	Positive charged surface: 299.96	Negative charged surface: 137.757	Volume: 216
Hydrophobic surface: 368.887	Hydrophilic surface: 68.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.