MMsINC Database Search


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MMsINC code: MMs01074206

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C)c1cc(\N=C\c2ccc(O)cc2O)ccc1

InChI:

InChI=1/C14H13NO3/c1-18-13-4-2-3-11(7-13)15-9-10-5-6-12(16)8-14(10)17/h2-9,16-17H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3735 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.6361	SlogP: 2.857	Reactive groups: 0

Topological Properties
Globularity: 0.024291	Sterimol/B1: 2.28534	Sterimol/B2: 2.76141	Sterimol/B3: 3.2987
Sterimol/B4: 5.1612	Sterimol/L: 16.1313

Surface and Volume Properties
Accessible surface: 476.553	Positive charged surface: 318.33	Negative charged surface: 158.223	Volume: 234.25
Hydrophobic surface: 364.951	Hydrophilic surface: 111.602

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.