MMsINC Database Search


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MMsINC code: MMs02577741

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C)c1ccc(OC)cc1N1CC(CC1=O)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-18-9-3-4-11(19-2)10(6-9)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3492 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.36482	SlogP: 1.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0832156	Sterimol/B1: 2.4526	Sterimol/B2: 3.26925	Sterimol/B3: 4.4241
Sterimol/B4: 7.86467	Sterimol/L: 14.368

Surface and Volume Properties
Accessible surface: 490.223	Positive charged surface: 356.352	Negative charged surface: 133.871	Volume: 241.375
Hydrophobic surface: 348.504	Hydrophilic surface: 141.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02577742
OTAVA-ZINC01985778