MMsINC Database Search


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MMsINC code: MMs00377323

Type: Ionized
Formula: C₁₄H₁₂NO₄-

SMILES:

O(C(=O)c1c(c2c(nc1C)cccc2)C(=O)[O-])CC

InChI:

InChI=1/C14H13NO4/c1-3-19-14(18)11-8(2)15-10-7-5-4-6-9(10)12(11)13(16)17/h4-7H,3H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6201 kcal/mol

Physical Properties
Molecular Weight: 258.253 g/mol	logS: -3.2256	SlogP: 1.08342	Reactive groups: 0

Topological Properties
Globularity: 0.0642189	Sterimol/B1: 2.51496	Sterimol/B2: 3.38615	Sterimol/B3: 4.75799
Sterimol/B4: 6.62762	Sterimol/L: 14.0105

Surface and Volume Properties
Accessible surface: 465.042	Positive charged surface: 250.772	Negative charged surface: 209.155	Volume: 237.5
Hydrophobic surface: 336.372	Hydrophilic surface: 128.67

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:

MMs00377322
ASINEX-ZINC04845639