MMsINC Database Search


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MMsINC code: MMs00710167

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

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

InChI:

InChI=1/C19H24O5/c1-5-6-7-14-10-17(20)24-19-13(4)16(9-8-15(14)19)22-11-18(21)23-12(2)3/h8-10,12H,5-7,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5643 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -5.9205	SlogP: 3.81802	Reactive groups: 1

Topological Properties
Globularity: 0.0402966	Sterimol/B1: 2.38958	Sterimol/B2: 2.43929	Sterimol/B3: 4.60791
Sterimol/B4: 9.33308	Sterimol/L: 17.5558

Surface and Volume Properties
Accessible surface: 631.965	Positive charged surface: 420.445	Negative charged surface: 211.521	Volume: 329.125
Hydrophobic surface: 467.895	Hydrophilic surface: 164.07

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.