MMsINC Database Search


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MMsINC code: MMs03305505

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

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

InChI:

InChI=1/C21H20O5/c1-4-14-10-17-16(15-8-6-5-7-9-15)11-20(22)26-19(17)12-18(14)25-13(2)21(23)24-3/h5-13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.325 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.00994	SlogP: 3.35726	Reactive groups: 0

Topological Properties
Globularity: 0.0689138	Sterimol/B1: 2.54567	Sterimol/B2: 2.57289	Sterimol/B3: 4.73282
Sterimol/B4: 9.60549	Sterimol/L: 17.8108

Surface and Volume Properties
Accessible surface: 612.983	Positive charged surface: 386.566	Negative charged surface: 226.417	Volume: 339.125
Hydrophobic surface: 469.16	Hydrophilic surface: 143.823

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.