MMsINC Database Search


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MMsINC code: MMs03852037

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1cc(O)ccc1/C(=N/O)/CCCC

InChI:

InChI=1/C11H15NO3/c1-2-3-4-10(12-15)9-6-5-8(13)7-11(9)14/h5-7,13-15H,2-4H2,1H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8568 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.02068	SlogP: 2.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0983688	Sterimol/B1: 2.87475	Sterimol/B2: 3.29622	Sterimol/B3: 3.93553
Sterimol/B4: 4.78249	Sterimol/L: 14.3561

Surface and Volume Properties
Accessible surface: 447.997	Positive charged surface: 310.459	Negative charged surface: 137.539	Volume: 207.125
Hydrophobic surface: 271.894	Hydrophilic surface: 176.103

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: no related molecules available.