MMsINC Database Search


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MMsINC code: MMs02186032

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1C2=C(C3CC1(O)CCC3)C(=O)CC(C2)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)7-10(15)12-9-4-3-5-14(16,6-9)17-11(12)8-13/h9,16H,3-8H2,1-2H3/t9-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5143 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.69671	SlogP: 2.5386	Reactive groups: 1

Topological Properties
Globularity: 0.244804	Sterimol/B1: 2.59443	Sterimol/B2: 4.17701	Sterimol/B3: 4.60042
Sterimol/B4: 5.31819	Sterimol/L: 11.0934

Surface and Volume Properties
Accessible surface: 420.971	Positive charged surface: 293.788	Negative charged surface: 127.183	Volume: 231.875
Hydrophobic surface: 303.271	Hydrophilic surface: 117.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.