MMsINC Database Search


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MMsINC code: MMs02350088

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(CC(O)CO)c1c2ncccc2ccc1

InChI:

InChI=1/C12H13NO3/c14-7-10(15)8-16-11-5-1-3-9-4-2-6-13-12(9)11/h1-6,10,14-15H,7-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8048 kcal/mol

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

Topological Properties
Globularity: 0.0290914	Sterimol/B1: 2.56126	Sterimol/B2: 2.61034	Sterimol/B3: 3.15375
Sterimol/B4: 7.26317	Sterimol/L: 14.2631

Surface and Volume Properties
Accessible surface: 441.323	Positive charged surface: 297.507	Negative charged surface: 138.281	Volume: 208.875
Hydrophobic surface: 319.629	Hydrophilic surface: 121.694

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.