MMsINC Database Search


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MMsINC code: MMs02226722

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C=C

InChI:

InChI=1/C12H13NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5483 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.345	SlogP: -0.35023	Reactive groups: 0

Topological Properties
Globularity: 0.199236	Sterimol/B1: 2.19207	Sterimol/B2: 2.75753	Sterimol/B3: 4.10908
Sterimol/B4: 8.78153	Sterimol/L: 10.3748

Surface and Volume Properties
Accessible surface: 429.761	Positive charged surface: 222.721	Negative charged surface: 207.04	Volume: 214.75
Hydrophobic surface: 278.425	Hydrophilic surface: 151.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02226721
NCID-ZINC01565126