MMsINC Database Search


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MMsINC code: MMs00178687

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O(C)c1cc(ccc1O)C1C(=CN(C=C1C(OCC)=O)C)C(OCC)=O

InChI:

InChI=1/C19H23NO6/c1-5-25-18(22)13-10-20(3)11-14(19(23)26-6-2)17(13)12-7-8-15(21)16(9-12)24-4/h7-11,17,21H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6999 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -3.06471	SlogP: 2.3238	Reactive groups: 0

Topological Properties
Globularity: 0.424628	Sterimol/B1: 2.49465	Sterimol/B2: 2.52794	Sterimol/B3: 7.56443
Sterimol/B4: 9.84107	Sterimol/L: 13.7702

Surface and Volume Properties
Accessible surface: 595.738	Positive charged surface: 431.638	Negative charged surface: 164.099	Volume: 345
Hydrophobic surface: 433.7	Hydrophilic surface: 162.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.