MMsINC Database Search


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MMsINC code: MMs02176178

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CO

InChI:

InChI=1/C13H14N2O3/c16-6-11-12-8(5-10(14-11)13(17)18)7-3-1-2-4-9(7)15-12/h1-4,10-11,14-16H,5-6H2,(H,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0683 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.54537	SlogP: 0.89567	Reactive groups: 0

Topological Properties
Globularity: 0.0465456	Sterimol/B1: 2.67188	Sterimol/B2: 3.16653	Sterimol/B3: 3.7477
Sterimol/B4: 6.55715	Sterimol/L: 12.6131

Surface and Volume Properties
Accessible surface: 453.621	Positive charged surface: 287.667	Negative charged surface: 160.111	Volume: 225.5
Hydrophobic surface: 277.383	Hydrophilic surface: 176.238

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.