MMsINC Database Search


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MMsINC code: MMs02429114

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/O)/C

InChI:

InChI=1/C9H11NO3/c1-6(10-12)7-3-4-8(11)9(5-7)13-2/h3-5,11-12H,1-2H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4245 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.2008	SlogP: 1.599	Reactive groups: 0

Topological Properties
Globularity: 0.0836165	Sterimol/B1: 2.19534	Sterimol/B2: 2.2722	Sterimol/B3: 3.45925
Sterimol/B4: 6.86091	Sterimol/L: 10.5507

Surface and Volume Properties
Accessible surface: 379.209	Positive charged surface: 263.163	Negative charged surface: 116.046	Volume: 171.875
Hydrophobic surface: 248.571	Hydrophilic surface: 130.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.