MMsINC Database Search


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MMsINC code: MMs02350089

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(CC(O)CO)c1c2c(ncc1)cccc2

InChI:

InChI=1/C12H13NO3/c14-7-9(15)8-16-12-5-6-13-11-4-2-1-3-10(11)12/h1-6,9,14-15H,7-8H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4561 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.61872	SlogP: 0.9668	Reactive groups: 0

Topological Properties
Globularity: 0.029936	Sterimol/B1: 2.45838	Sterimol/B2: 2.55283	Sterimol/B3: 3.30938
Sterimol/B4: 7.16619	Sterimol/L: 14.4132

Surface and Volume Properties
Accessible surface: 443.081	Positive charged surface: 296.559	Negative charged surface: 140.986	Volume: 209
Hydrophobic surface: 322.559	Hydrophilic surface: 120.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.