MMsINC Database Search


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MMsINC code: MMs00555239

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1c2c(ccc(OCC(=O)C)c2C)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C18H22O4/c1-5-6-7-15-12(3)14-8-9-16(21-10-11(2)19)13(4)17(14)22-18(15)20/h8-9H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9498 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -5.21357	SlogP: 3.84552	Reactive groups: 1

Topological Properties
Globularity: 0.0387956	Sterimol/B1: 2.12213	Sterimol/B2: 4.00652	Sterimol/B3: 4.8006
Sterimol/B4: 5.04996	Sterimol/L: 18.9183

Surface and Volume Properties
Accessible surface: 575.048	Positive charged surface: 374.41	Negative charged surface: 200.638	Volume: 304.25
Hydrophobic surface: 460.466	Hydrophilic surface: 114.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.