MMsINC Database Search


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MMsINC code: MMs00854050

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1c2c(C3=C(CCCCC3)C1=O)cc1c(occ1C)c2C

InChI:

InChI=1/C18H18O3/c1-10-9-20-16-11(2)17-15(8-14(10)16)12-6-4-3-5-7-13(12)18(19)21-17/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2159 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -6.32824	SlogP: 4.68634	Reactive groups: 0

Topological Properties
Globularity: 0.0416125	Sterimol/B1: 1.969	Sterimol/B2: 3.1151	Sterimol/B3: 3.11601
Sterimol/B4: 8.28539	Sterimol/L: 13.8608

Surface and Volume Properties
Accessible surface: 497.398	Positive charged surface: 309.961	Negative charged surface: 181.632	Volume: 273.75
Hydrophobic surface: 438.683	Hydrophilic surface: 58.715

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.