MMsINC Database Search


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MMsINC code: MMs01986851

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCCCCC)c2C

InChI:

InChI=1/C18H22O3/c1-3-4-5-11-20-16-10-9-14-13-7-6-8-15(13)18(19)21-17(14)12(16)2/h9-10H,3-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6598 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -5.3018	SlogP: 4.42052	Reactive groups: 0

Topological Properties
Globularity: 0.0164054	Sterimol/B1: 2.61526	Sterimol/B2: 2.86611	Sterimol/B3: 2.99467
Sterimol/B4: 6.1648	Sterimol/L: 18.1788

Surface and Volume Properties
Accessible surface: 564.834	Positive charged surface: 402.374	Negative charged surface: 162.459	Volume: 292
Hydrophobic surface: 486.148	Hydrophilic surface: 78.686

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.