MMsINC Database Search


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MMsINC code: MMs01442837

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1ccc2c(cccc2)c1O)C

InChI:

InChI=1/C21H19NO5/c1-13-7-10-18(26-2)17(11-13)22-19(23)12-27-21(25)16-9-8-14-5-3-4-6-15(14)20(16)24/h3-11,24H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.944 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.80327	SlogP: 3.65792	Reactive groups: 0

Topological Properties
Globularity: 0.0138687	Sterimol/B1: 2.00441	Sterimol/B2: 2.26558	Sterimol/B3: 3.75041
Sterimol/B4: 8.57867	Sterimol/L: 19.2956

Surface and Volume Properties
Accessible surface: 646.477	Positive charged surface: 412.852	Negative charged surface: 223.355	Volume: 341.75
Hydrophobic surface: 531.604	Hydrophilic surface: 114.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.