MMsINC Database Search


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MMsINC code: MMs00700576

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

Oc1c2nc(ccc2ccc1)C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C16H17NO5/c1-3-21-15(19)13(16(20)22-4-2)11-9-8-10-6-5-7-12(18)14(10)17-11/h5-9,13,18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4481 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.14474	SlogP: 2.1502	Reactive groups: 0

Topological Properties
Globularity: 0.0958949	Sterimol/B1: 2.32547	Sterimol/B2: 3.47842	Sterimol/B3: 4.72384
Sterimol/B4: 7.74731	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 556.653	Positive charged surface: 367.746	Negative charged surface: 183.786	Volume: 282.875
Hydrophobic surface: 397.505	Hydrophilic surface: 159.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.