MMsINC Database Search


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MMsINC code: MMs00143019

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(C(=CC1=O)c1ccccc1)c(OC(C(OCC)=O)C)cc(c2)C

InChI:

InChI=1/C21H20O5/c1-4-24-21(23)14(3)25-17-10-13(2)11-18-20(17)16(12-19(22)26-18)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.595 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.13538	SlogP: 3.49341	Reactive groups: 0

Topological Properties
Globularity: 0.103278	Sterimol/B1: 3.12616	Sterimol/B2: 4.28799	Sterimol/B3: 4.41278
Sterimol/B4: 7.11146	Sterimol/L: 15.5709

Surface and Volume Properties
Accessible surface: 589.881	Positive charged surface: 380.593	Negative charged surface: 209.288	Volume: 335.5
Hydrophobic surface: 469.327	Hydrophilic surface: 120.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.