MMsINC Database Search


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MMsINC code: MMs01565635

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O1CCC(OC(=O)c2cc(NC(=O)C)ccc2)C1=O

InChI:

InChI=1/C13H13NO5/c1-8(15)14-10-4-2-3-9(7-10)12(16)19-11-5-6-18-13(11)17/h2-4,7,11H,5-6H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8968 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.73484	SlogP: 1.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0331332	Sterimol/B1: 2.34557	Sterimol/B2: 3.22967	Sterimol/B3: 3.42005
Sterimol/B4: 6.8308	Sterimol/L: 15.5328

Surface and Volume Properties
Accessible surface: 481.455	Positive charged surface: 291.748	Negative charged surface: 189.707	Volume: 237
Hydrophobic surface: 335.673	Hydrophilic surface: 145.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.