MMsINC Database Search


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MMsINC code: MMs00702931

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O1c2c(ccc(OC\C=C(\CCC=C(C)C)/C)c2)C(=CC1=O)C

InChI:

InChI=1/C20H24O3/c1-14(2)6-5-7-15(3)10-11-22-17-8-9-18-16(4)12-20(21)23-19(18)13-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.969 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -6.16267	SlogP: 5.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0345153	Sterimol/B1: 2.94585	Sterimol/B2: 3.15675	Sterimol/B3: 4.42393
Sterimol/B4: 6.00493	Sterimol/L: 19.8339

Surface and Volume Properties
Accessible surface: 619.545	Positive charged surface: 381.808	Negative charged surface: 237.738	Volume: 327.75
Hydrophobic surface: 516.475	Hydrophilic surface: 103.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.