MMsINC Database Search


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MMsINC code: MMs00398778

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

o1c2cc(n(c2cc1C)CC(OC)=O)C(OCC)=O

InChI:

InChI=1/C13H15NO5/c1-4-18-13(16)10-6-11-9(5-8(2)19-11)14(10)7-12(15)17-3/h5-6H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5094 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.71966	SlogP: 2.15882	Reactive groups: 1

Topological Properties
Globularity: 0.0651372	Sterimol/B1: 2.64907	Sterimol/B2: 3.61055	Sterimol/B3: 4.09031
Sterimol/B4: 6.59285	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 494.289	Positive charged surface: 332.059	Negative charged surface: 162.23	Volume: 245.75
Hydrophobic surface: 389.449	Hydrophilic surface: 104.84

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

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.