MMsINC Database Search


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MMsINC code: MMs01587893

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

o1cccc1\C=C\C(OCC(=O)c1c(C(OCC)=O)c([nH]c1C)C)=O

InChI:

InChI=1/C18H19NO6/c1-4-23-18(22)17-12(3)19-11(2)16(17)14(20)10-25-15(21)8-7-13-6-5-9-24-13/h5-9,19H,4,10H2,1-3H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.089 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.90219	SlogP: 2.84054	Reactive groups: 0

Topological Properties
Globularity: 0.0442262	Sterimol/B1: 2.49743	Sterimol/B2: 2.72354	Sterimol/B3: 4.40296
Sterimol/B4: 10.4333	Sterimol/L: 18.9517

Surface and Volume Properties
Accessible surface: 648.515	Positive charged surface: 356.845	Negative charged surface: 291.67	Volume: 325.25
Hydrophobic surface: 479.692	Hydrophilic surface: 168.823

Pharmacophoric Properties
Hydrogen bond donors: 1	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.