MMsINC Database Search


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MMsINC code: MMs01819783

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O1c2c(OCC1C(=O)NCC(OCC)=O)cccc2

InChI:

InChI=1/C13H15NO5/c1-2-17-12(15)7-14-13(16)11-8-18-9-5-3-4-6-10(9)19-11/h3-6,11H,2,7-8H2,1H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6165 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.54243	SlogP: 0.5057	Reactive groups: 1

Topological Properties
Globularity: 0.0164372	Sterimol/B1: 2.93786	Sterimol/B2: 2.97943	Sterimol/B3: 3.85569
Sterimol/B4: 3.99166	Sterimol/L: 18.2154

Surface and Volume Properties
Accessible surface: 505.457	Positive charged surface: 335.433	Negative charged surface: 170.024	Volume: 243.625
Hydrophobic surface: 374.393	Hydrophilic surface: 131.064

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