MMsINC Database Search


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MMsINC code: MMs00702709

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

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

InChI:

InChI=1/C17H18O3/c1-4-5-6-12-7-15(18)20-17-11(3)16-13(8-14(12)17)10(2)9-19-16/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6356 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -6.41333	SlogP: 4.54224	Reactive groups: 0

Topological Properties
Globularity: 0.0743501	Sterimol/B1: 2.07964	Sterimol/B2: 4.23545	Sterimol/B3: 4.89621
Sterimol/B4: 7.64951	Sterimol/L: 13.157

Surface and Volume Properties
Accessible surface: 519.432	Positive charged surface: 319.663	Negative charged surface: 192.985	Volume: 271
Hydrophobic surface: 426.53	Hydrophilic surface: 92.902

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.