MMsINC Database Search


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MMsINC code: MMs00457672

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

O1C(N2C(CCC2=O)C(O)=O)c2c(cccc2)C1=O

InChI:

InChI=1/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3104 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.06469	SlogP: 1.0267	Reactive groups: 0

Topological Properties
Globularity: 0.241816	Sterimol/B1: 2.52768	Sterimol/B2: 4.06895	Sterimol/B3: 4.67513
Sterimol/B4: 6.79492	Sterimol/L: 11.7797

Surface and Volume Properties
Accessible surface: 440.69	Positive charged surface: 238.331	Negative charged surface: 202.359	Volume: 221.875
Hydrophobic surface: 268.904	Hydrophilic surface: 171.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00457673
AURORAFEINCHEMIE-ZINC03882136