MMsINC Database Search


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MMsINC code: MMs02671975

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

Oc1c2c(C3C(=O)C(C)(C)C2(C)C(C)=C3C)c(O)cc1

InChI:

InChI=1/C17H20O3/c1-8-9(2)17(5)14-11(19)7-6-10(18)13(14)12(8)15(20)16(17,3)4/h6-7,12,18-19H,1-5H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.546 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.07649	SlogP: 3.398	Reactive groups: 0

Topological Properties
Globularity: 0.492066	Sterimol/B1: 2.28343	Sterimol/B2: 3.78814	Sterimol/B3: 5.27917
Sterimol/B4: 7.39926	Sterimol/L: 10.6278

Surface and Volume Properties
Accessible surface: 451.634	Positive charged surface: 278.548	Negative charged surface: 173.086	Volume: 268.25
Hydrophobic surface: 302.468	Hydrophilic surface: 149.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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.