MMsINC Database Search


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MMsINC code: MMs01787780

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(O)CO

InChI:

InChI=1/C13H15NO4/c15-7-10(16)8-18-13(17)5-9-6-14-12-4-2-1-3-11(9)12/h1-4,6,10,14-16H,5,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4837 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.7129	SlogP: 0.60677	Reactive groups: 1

Topological Properties
Globularity: 0.054263	Sterimol/B1: 2.54473	Sterimol/B2: 3.15511	Sterimol/B3: 3.38557
Sterimol/B4: 6.85611	Sterimol/L: 15.8112

Surface and Volume Properties
Accessible surface: 495.4	Positive charged surface: 322.9	Negative charged surface: 168.89	Volume: 233.375
Hydrophobic surface: 317.866	Hydrophilic surface: 177.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.