MMsINC Database Search


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MMsINC code: MMs03435101

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

o1c2c(cc(OC(=O)\C=C/c3ccccc3)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H18O5/c1-3-24-21(23)20-14(2)25-18-11-10-16(13-17(18)20)26-19(22)12-9-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.12 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -6.47242	SlogP: 4.53672	Reactive groups: 0

Topological Properties
Globularity: 0.103313	Sterimol/B1: 2.21919	Sterimol/B2: 4.21364	Sterimol/B3: 4.42347
Sterimol/B4: 8.04492	Sterimol/L: 17.2591

Surface and Volume Properties
Accessible surface: 650.249	Positive charged surface: 372.105	Negative charged surface: 272.528	Volume: 334.25
Hydrophobic surface: 567.266	Hydrophilic surface: 82.983

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.