MMsINC Database Search


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MMsINC code: MMs00637636

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H20O5/c1-4-24-21(23)14(3)25-18-11-10-16-17(15-8-6-5-7-9-15)12-19(22)26-20(16)13(18)2/h5-12,14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.734 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.82193	SlogP: 3.49341	Reactive groups: 0

Topological Properties
Globularity: 0.0532943	Sterimol/B1: 2.82522	Sterimol/B2: 3.68463	Sterimol/B3: 4.63131
Sterimol/B4: 7.69142	Sterimol/L: 17.6245

Surface and Volume Properties
Accessible surface: 627.92	Positive charged surface: 387.741	Negative charged surface: 240.179	Volume: 337.125
Hydrophobic surface: 490.871	Hydrophilic surface: 137.049

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.