MMsINC Database Search


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MMsINC code: MMs00854066

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1c2c(cc3c(occ3C(C)(C)C)c2C)C(=CC1=O)C

InChI:

InChI=1/C17H18O3/c1-9-6-14(18)20-16-10(2)15-12(7-11(9)16)13(8-19-15)17(3,4)5/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8155 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -6.41333	SlogP: 4.36102	Reactive groups: 0

Topological Properties
Globularity: 0.0691859	Sterimol/B1: 2.20483	Sterimol/B2: 3.6188	Sterimol/B3: 3.62972
Sterimol/B4: 8.52928	Sterimol/L: 14.038

Surface and Volume Properties
Accessible surface: 490.541	Positive charged surface: 284.963	Negative charged surface: 201.983	Volume: 269
Hydrophobic surface: 370.857	Hydrophilic surface: 119.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.