MMsINC Database Search


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MMsINC code: MMs02400132

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OC(=O)CC\C(=N\O)\c1ccccc1

InChI:

InChI=1/C10H11NO3/c12-10(13)7-6-9(11-14)8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,12,13)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5587 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.26469	SlogP: 1.7297	Reactive groups: 0

Topological Properties
Globularity: 0.0632288	Sterimol/B1: 2.69809	Sterimol/B2: 2.97459	Sterimol/B3: 3.25956
Sterimol/B4: 6.20337	Sterimol/L: 12.304

Surface and Volume Properties
Accessible surface: 393.444	Positive charged surface: 228.13	Negative charged surface: 165.315	Volume: 182.5
Hydrophobic surface: 226.398	Hydrophilic surface: 167.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02400133
NCID-ZINC04748083