MMsINC Database Search


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MMsINC code: MMs03202469

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

O=C(C(C(=O)C(C)C)C)C(CC=C(C)C)C

InChI:

InChI=1/C14H24O2/c1-9(2)7-8-11(5)14(16)12(6)13(15)10(3)4/h7,10-12H,8H2,1-6H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9977 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -2.49737	SlogP: 3.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0716917	Sterimol/B1: 2.2889	Sterimol/B2: 3.39405	Sterimol/B3: 3.44455
Sterimol/B4: 5.95232	Sterimol/L: 15.355

Surface and Volume Properties
Accessible surface: 494.61	Positive charged surface: 328.216	Negative charged surface: 166.394	Volume: 254.125
Hydrophobic surface: 371.325	Hydrophilic surface: 123.285

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