MMsINC Database Search


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MMsINC code: MMs01744127

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc(CC)c(OC)c2)C(=O)C(c2oc3c(c2)cccc3)=C1C

InChI:

InChI=1/C21H18O4/c1-4-13-9-15-18(11-17(13)23-3)24-12(2)20(21(15)22)19-10-14-7-5-6-8-16(14)25-19/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.901 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.88976	SlogP: 5.01007	Reactive groups: 1

Topological Properties
Globularity: 0.0363038	Sterimol/B1: 2.21612	Sterimol/B2: 2.7565	Sterimol/B3: 4.11643
Sterimol/B4: 7.61283	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 597.816	Positive charged surface: 380.437	Negative charged surface: 212.131	Volume: 321.375
Hydrophobic surface: 531.497	Hydrophilic surface: 66.319

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.