MMsINC Database Search


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MMsINC code: MMs02883815

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

Oc1cccnc1C(=O)C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C13H15NO6/c1-3-19-12(17)9(13(18)20-4-2)11(16)10-8(15)6-5-7-14-10/h5-7,9,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9846 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.44986	SlogP: 0.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0855551	Sterimol/B1: 2.41818	Sterimol/B2: 3.27051	Sterimol/B3: 3.9202
Sterimol/B4: 7.98363	Sterimol/L: 14.2127

Surface and Volume Properties
Accessible surface: 516.495	Positive charged surface: 358.797	Negative charged surface: 157.698	Volume: 255
Hydrophobic surface: 343.782	Hydrophilic surface: 172.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.