MMsINC Database Search


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MMsINC code: MMs03905086

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

OC1CC=Cc2c1nc(cc2C(O)C)C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/p-1/t6-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2364 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -1.04182	SlogP: 0.1397	Reactive groups: 0

Topological Properties
Globularity: 0.126163	Sterimol/B1: 2.33349	Sterimol/B2: 2.4667	Sterimol/B3: 4.23147
Sterimol/B4: 8.21767	Sterimol/L: 10.5761

Surface and Volume Properties
Accessible surface: 431.29	Positive charged surface: 253.041	Negative charged surface: 178.249	Volume: 211.375
Hydrophobic surface: 204.162	Hydrophilic surface: 227.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03905085
PUBCHEM-ZINC06929736