MMsINC Database Search


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MMsINC code: MMs00503788

Type: Ionized
Formula: C₁₂H₁₁NO₆-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7722 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -1.67677	SlogP: -1.3856	Reactive groups: 0

Topological Properties
Globularity: 0.00959119	Sterimol/B1: 2.3705	Sterimol/B2: 2.37259	Sterimol/B3: 2.78637
Sterimol/B4: 4.92514	Sterimol/L: 17.1809

Surface and Volume Properties
Accessible surface: 474.817	Positive charged surface: 234.91	Negative charged surface: 239.907	Volume: 227.375
Hydrophobic surface: 214.85	Hydrophilic surface: 259.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00503787
CHEMBLOCK-ZINC00269136