MMsINC Database Search


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MMsINC code: MMs01832867

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CCO)c1ccc(cc1)C(=C)c1ccc(OCCO)cc1

InChI:

InChI=1/C18H20O4/c1-14(15-2-6-17(7-3-15)21-12-10-19)16-4-8-18(9-5-16)22-13-11-20/h2-9,19-20H,1,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1334 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.95474	SlogP: 2.30759	Reactive groups: 0

Topological Properties
Globularity: 0.068577	Sterimol/B1: 2.097	Sterimol/B2: 3.82763	Sterimol/B3: 3.82777
Sterimol/B4: 8.3259	Sterimol/L: 17.5848

Surface and Volume Properties
Accessible surface: 599.841	Positive charged surface: 413.371	Negative charged surface: 186.47	Volume: 302.625
Hydrophobic surface: 453.485	Hydrophilic surface: 146.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.