MMsINC Database Search


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MMsINC code: MMs02289180

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1cc(NC(=O)\C=C(/O)\C)ccc1

InChI:

InChI=1/C10H11NO3/c1-7(12)5-10(14)11-8-3-2-4-9(13)6-8/h2-6,12-13H,1H3,(H,11,14)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6024 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.41228	SlogP: 1.7925	Reactive groups: 0

Topological Properties
Globularity: 0.021612	Sterimol/B1: 2.55699	Sterimol/B2: 2.69613	Sterimol/B3: 4.12288
Sterimol/B4: 4.18968	Sterimol/L: 13.3761

Surface and Volume Properties
Accessible surface: 402.087	Positive charged surface: 234.786	Negative charged surface: 167.3	Volume: 181.875
Hydrophobic surface: 276.096	Hydrophilic surface: 125.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02289182 NCID-ZINC01649127	MMs02289181 NCID-ZINC01649127	MMs02289184 NCID-ZINC01649127
MMs02289183 NCID-ZINC01649127