MMsINC Database Search


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MMsINC code: MMs01534471

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c(C1)cccc2

InChI:

InChI=1/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9733 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -2.13441	SlogP: -0.64853	Reactive groups: 0

Topological Properties
Globularity: 0.0515517	Sterimol/B1: 3.0256	Sterimol/B2: 3.04229	Sterimol/B3: 4.09926
Sterimol/B4: 4.26939	Sterimol/L: 13.8108

Surface and Volume Properties
Accessible surface: 416.211	Positive charged surface: 220.799	Negative charged surface: 195.413	Volume: 207.25
Hydrophobic surface: 251.508	Hydrophilic surface: 164.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01534470
ENAMINE-ZINC04206797