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MMsINC code: MMs02377920

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1CCCC(C(O)=O)=C1C=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O3/c21-20(22)17-12-7-13-23-19(17)14-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5243 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -4.47194	SlogP: 4.08469	Reactive groups: 0

Topological Properties
Globularity: 0.142937	Sterimol/B1: 3.4561	Sterimol/B2: 3.53765	Sterimol/B3: 4.90068
Sterimol/B4: 7.42586	Sterimol/L: 14.1815

Surface and Volume Properties
Accessible surface: 545.956	Positive charged surface: 334.36	Negative charged surface: 211.597	Volume: 303.125
Hydrophobic surface: 458.66	Hydrophilic surface: 87.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02377921
NCID-ZINC02022795