MMsINC Database Search


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MMsINC code: MMs00832339

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C21H18O4/c1-11-12(2)21(22)25-20-13(3)19-17(9-16(11)20)18(10-24-19)14-5-7-15(23-4)8-6-14/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.385 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.20091	SlogP: 5.12922	Reactive groups: 0

Topological Properties
Globularity: 0.0355652	Sterimol/B1: 2.42647	Sterimol/B2: 3.02249	Sterimol/B3: 3.26854
Sterimol/B4: 8.47628	Sterimol/L: 16.4207

Surface and Volume Properties
Accessible surface: 580.866	Positive charged surface: 357.185	Negative charged surface: 218.686	Volume: 322.5
Hydrophobic surface: 510.798	Hydrophilic surface: 70.068

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.