MMsINC Database Search


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MMsINC code: MMs00270708

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O=C1N(CCCCO)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C13H13NO5/c15-6-2-1-5-14-11(16)9-4-3-8(13(18)19)7-10(9)12(14)17/h3-4,7,15H,1-2,5-6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1417 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.10513	SlogP: 0.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0482493	Sterimol/B1: 2.79087	Sterimol/B2: 3.20078	Sterimol/B3: 3.75186
Sterimol/B4: 5.00767	Sterimol/L: 16.8567

Surface and Volume Properties
Accessible surface: 483.926	Positive charged surface: 304.377	Negative charged surface: 179.55	Volume: 234.375
Hydrophobic surface: 259.158	Hydrophilic surface: 224.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00270709
ASINEX-ZINC02387520