MMsINC Database Search


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MMsINC code: MMs02452327

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C/C(O)=O)C(C)(C)C

InChI:

InChI=1/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.293 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.91041	SlogP: 4.085	Reactive groups: 0

Topological Properties
Globularity: 0.184128	Sterimol/B1: 3.68653	Sterimol/B2: 3.761	Sterimol/B3: 4.25694
Sterimol/B4: 6.7896	Sterimol/L: 11.8469

Surface and Volume Properties
Accessible surface: 501.346	Positive charged surface: 322.798	Negative charged surface: 178.547	Volume: 289.625
Hydrophobic surface: 315.128	Hydrophilic surface: 186.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.