MMsINC Database Search


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MMsINC code: MMs00746212

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1c2c(ccc(OCC=C(C)C)c2)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2545 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -5.85447	SlogP: 4.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0439762	Sterimol/B1: 2.17536	Sterimol/B2: 2.37055	Sterimol/B3: 4.348
Sterimol/B4: 9.19412	Sterimol/L: 16.5434

Surface and Volume Properties
Accessible surface: 576.826	Positive charged surface: 366.086	Negative charged surface: 210.74	Volume: 296.5
Hydrophobic surface: 459.747	Hydrophilic surface: 117.079

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.