MMsINC Database Search


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MMsINC code: MMs00503787

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

Oc1cc(NC(=O)CCCC(O)=O)ccc1C(O)=O

InChI:

InChI=1/C12H13NO6/c14-9-6-7(4-5-8(9)12(18)19)13-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,13,15)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.574 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -1.15587	SlogP: 1.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0166507	Sterimol/B1: 2.36902	Sterimol/B2: 3.13645	Sterimol/B3: 3.28459
Sterimol/B4: 4.71422	Sterimol/L: 16.9801

Surface and Volume Properties
Accessible surface: 487.056	Positive charged surface: 310.729	Negative charged surface: 176.327	Volume: 232.625
Hydrophobic surface: 213.972	Hydrophilic surface: 273.084

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00503788
CHEMBLOCK-ZINC00269136