MMsINC Database Search


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MMsINC code: MMs02858876

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)C=C1

InChI:

InChI=1/C13H11NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6642 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.78475	SlogP: -0.72743	Reactive groups: 1

Topological Properties
Globularity: 0.301976	Sterimol/B1: 3.87032	Sterimol/B2: 4.06501	Sterimol/B3: 4.1444
Sterimol/B4: 5.62265	Sterimol/L: 11.3202

Surface and Volume Properties
Accessible surface: 427.758	Positive charged surface: 194.673	Negative charged surface: 233.085	Volume: 221.625
Hydrophobic surface: 286.425	Hydrophilic surface: 141.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02858875
PUBCHEM-ZINC02030743