MMsINC Database Search


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MMsINC code: MMs01014103

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1c2c(c3c(oc(C(OCC)=O)c3C)cc2)C(=O)CC12CCC(CC2)C

InChI:

InChI=1/C21H24O5/c1-4-24-20(23)19-13(3)17-15(25-19)5-6-16-18(17)14(22)11-21(26-16)9-7-12(2)8-10-21/h5-6,12H,4,7-11H2,1-3H3/t12-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9902 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -6.22495	SlogP: 4.83202	Reactive groups: 0

Topological Properties
Globularity: 0.0463518	Sterimol/B1: 3.12285	Sterimol/B2: 4.00923	Sterimol/B3: 4.38706
Sterimol/B4: 5.51082	Sterimol/L: 19.2314

Surface and Volume Properties
Accessible surface: 603.52	Positive charged surface: 417.438	Negative charged surface: 180.996	Volume: 337
Hydrophobic surface: 492.206	Hydrophilic surface: 111.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.