MMsINC Database Search


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MMsINC code: MMs00630172

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(N(C(=O)C)C(CC1=O)c1ccccc1)c1cc2OCOc2cc1

InChI:

InChI=1/C19H17NO5/c1-12(21)20-15(13-5-3-2-4-6-13)10-18(22)25-19(20)14-7-8-16-17(9-14)24-11-23-16/h2-9,15,19H,10-11H2,1H3/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.909 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -3.47504	SlogP: 3.1416	Reactive groups: 0

Topological Properties
Globularity: 0.218824	Sterimol/B1: 2.16606	Sterimol/B2: 3.28067	Sterimol/B3: 6.29683
Sterimol/B4: 7.40047	Sterimol/L: 14.0104

Surface and Volume Properties
Accessible surface: 540.578	Positive charged surface: 325.297	Negative charged surface: 215.282	Volume: 306.5
Hydrophobic surface: 418.845	Hydrophilic surface: 121.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.