MMsINC Database Search


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MMsINC code: MMs02345758

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C(O)C)C

InChI:

InChI=1/C13H13NO3/c1-8(15)12-7-10(13(16)17-2)9-5-3-4-6-11(9)14-12/h3-8,15H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9081 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.6063	SlogP: 2.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0404793	Sterimol/B1: 2.4522	Sterimol/B2: 3.56883	Sterimol/B3: 4.8099
Sterimol/B4: 7.14749	Sterimol/L: 11.775

Surface and Volume Properties
Accessible surface: 446.566	Positive charged surface: 303.243	Negative charged surface: 139.136	Volume: 221.375
Hydrophobic surface: 341.061	Hydrophilic surface: 105.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.