MMsINC Database Search


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MMsINC code: MMs00605567

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2cc(OCc3ccccc3OC)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H18O4/c1-22-18-8-3-2-5-13(18)12-23-14-9-10-16-15-6-4-7-17(15)20(21)24-19(16)11-14/h2-3,5,8-11H,4,6-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5664 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.40019	SlogP: 4.3971	Reactive groups: 0

Topological Properties
Globularity: 0.00927869	Sterimol/B1: 2.52781	Sterimol/B2: 2.56618	Sterimol/B3: 2.91368
Sterimol/B4: 7.467	Sterimol/L: 17.2656

Surface and Volume Properties
Accessible surface: 581.299	Positive charged surface: 379.163	Negative charged surface: 202.137	Volume: 309
Hydrophobic surface: 510.438	Hydrophilic surface: 70.861

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.