MMsINC Database Search


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MMsINC code: MMs02051023

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OC)c2OCC(C)=C

InChI:

InChI=1/C18H20O4/c1-11(2)10-21-17-15(20-3)9-8-13-12-6-4-5-7-14(12)18(19)22-16(13)17/h8-9H,1,4-7,10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5473 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.66069	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.0537893	Sterimol/B1: 2.36298	Sterimol/B2: 2.69051	Sterimol/B3: 4.48596
Sterimol/B4: 8.13352	Sterimol/L: 14.781

Surface and Volume Properties
Accessible surface: 555.778	Positive charged surface: 390.924	Negative charged surface: 164.854	Volume: 295
Hydrophobic surface: 453.915	Hydrophilic surface: 101.863

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.