MMsINC Database Search


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MMsINC code: MMs00118599

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

Oc1cc2c(n(CCO)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C14H17NO4/c1-3-19-14(18)13-9(2)15(6-7-16)12-5-4-10(17)8-11(12)13/h4-5,8,16-17H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9075 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.02663	SlogP: 2.09072	Reactive groups: 0

Topological Properties
Globularity: 0.108171	Sterimol/B1: 2.20033	Sterimol/B2: 3.88513	Sterimol/B3: 4.93583
Sterimol/B4: 7.26462	Sterimol/L: 13.5429

Surface and Volume Properties
Accessible surface: 508.542	Positive charged surface: 328.609	Negative charged surface: 175.251	Volume: 253.25
Hydrophobic surface: 342.273	Hydrophilic surface: 166.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.