MMsINC Database Search


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MMsINC code: MMs03761075

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(CCCCc2ccccc2OC)C1=O

InChI:

InChI=1/C21H22O5/c1-24-15-11-12-16-19(13-15)26-21(23)17(20(16)22)9-5-3-7-14-8-4-6-10-18(14)25-2/h4,6,8,10-13,22H,3,5,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.718 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -5.29716	SlogP: 4.30487	Reactive groups: 0

Topological Properties
Globularity: 0.0239864	Sterimol/B1: 2.41754	Sterimol/B2: 4.01112	Sterimol/B3: 4.53266
Sterimol/B4: 5.83575	Sterimol/L: 20.7445

Surface and Volume Properties
Accessible surface: 634.765	Positive charged surface: 432.529	Negative charged surface: 202.235	Volume: 341.375
Hydrophobic surface: 541.166	Hydrophilic surface: 93.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.