MMsINC Database Search


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MMsINC code: MMs02240328

Type: Neutral
Formula: C₁₉H₂₅NO₇

SMILES:

O1c2c(ccc(OCC(O)CN(CCO)CCO)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C19H25NO7/c1-12-9-17(25)27-19-15(12)3-4-16(18(19)13(2)23)26-11-14(24)10-20(5-7-21)6-8-22/h3-4,9,14,21-22,24H,5-8,10-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.157 kcal/mol

Physical Properties
Molecular Weight: 379.409 g/mol	logS: -2.75432	SlogP: 0.2378	Reactive groups: 0

Topological Properties
Globularity: 0.0528859	Sterimol/B1: 2.01463	Sterimol/B2: 3.38351	Sterimol/B3: 4.14929
Sterimol/B4: 8.03053	Sterimol/L: 17.3845

Surface and Volume Properties
Accessible surface: 660.05	Positive charged surface: 460.5	Negative charged surface: 199.551	Volume: 355.5
Hydrophobic surface: 442.384	Hydrophilic surface: 217.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02240329
NCID-ZINC01583467