MMsINC Database Search


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MMsINC code: MMs00127239

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC(=O)[O-]

InChI:

InChI=1/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4323 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.69589	SlogP: 0.1864	Reactive groups: 0

Topological Properties
Globularity: 0.0672995	Sterimol/B1: 2.90117	Sterimol/B2: 3.55556	Sterimol/B3: 3.84315
Sterimol/B4: 6.33183	Sterimol/L: 11.1943

Surface and Volume Properties
Accessible surface: 397.902	Positive charged surface: 201.413	Negative charged surface: 196.489	Volume: 201.5
Hydrophobic surface: 275.282	Hydrophilic surface: 122.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00127238
ASINEX-ZINC00380285