MMsINC Database Search


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MMsINC code: MMs03339623

Type: Neutral
Formula: C₁₈H₁₉NO₈

SMILES:

O(C(=O)C)C1C(OC(=O)C)C(=O)N(C(COC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C18H19NO8/c1-10(20)25-9-14(13-7-5-4-6-8-13)19-17(23)15(26-11(2)21)16(18(19)24)27-12(3)22/h4-8,14-16H,9H2,1-3H3/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1222 kcal/mol

Physical Properties
Molecular Weight: 377.349 g/mol	logS: -3.20776	SlogP: 0.6185	Reactive groups: 0

Topological Properties
Globularity: 0.323658	Sterimol/B1: 2.17047	Sterimol/B2: 3.57162	Sterimol/B3: 7.40892
Sterimol/B4: 7.94926	Sterimol/L: 14.7606

Surface and Volume Properties
Accessible surface: 624.218	Positive charged surface: 361.332	Negative charged surface: 262.886	Volume: 331.875
Hydrophobic surface: 473.614	Hydrophilic surface: 150.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.