MMsINC Database Search


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MMsINC code: MMs02335614

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C13H15NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h2-8,11H,9H2,1H3,(H,14,15)(H,16,17)/p-1/b6-2+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1361 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.6754	SlogP: 0.03987	Reactive groups: 0

Topological Properties
Globularity: 0.131755	Sterimol/B1: 3.17318	Sterimol/B2: 3.65265	Sterimol/B3: 4.52468
Sterimol/B4: 6.75957	Sterimol/L: 12.0412

Surface and Volume Properties
Accessible surface: 458.902	Positive charged surface: 255.437	Negative charged surface: 203.465	Volume: 232.5
Hydrophobic surface: 333.631	Hydrophilic surface: 125.271

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:

MMs02335613
NCID-ZINC01707369