MMsINC Database Search


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MMsINC code: MMs00608007

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1c2c(ccc(OCC=C(C)C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C18H22O3/c1-5-6-14-11-17(19)21-18-13(4)16(8-7-15(14)18)20-10-9-12(2)3/h7-9,11H,5-6,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4477 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -5.49972	SlogP: 4.44252	Reactive groups: 0

Topological Properties
Globularity: 0.0332435	Sterimol/B1: 2.09147	Sterimol/B2: 2.73098	Sterimol/B3: 3.40275
Sterimol/B4: 8.53349	Sterimol/L: 16.1362

Surface and Volume Properties
Accessible surface: 573.474	Positive charged surface: 371.21	Negative charged surface: 202.263	Volume: 298.375
Hydrophobic surface: 467.942	Hydrophilic surface: 105.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.