MMsINC Database Search


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MMsINC code: MMs00085561

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(CC)c1ccc(-n2cc(O)c(C(OC)=O)c2C)cc1

InChI:

InChI=1/C15H17NO4/c1-4-20-12-7-5-11(6-8-12)16-9-13(17)14(10(16)2)15(18)19-3/h5-9,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3248 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.25673	SlogP: 2.67662	Reactive groups: 0

Topological Properties
Globularity: 0.0325873	Sterimol/B1: 2.73806	Sterimol/B2: 3.0404	Sterimol/B3: 3.20262
Sterimol/B4: 5.31308	Sterimol/L: 17.034

Surface and Volume Properties
Accessible surface: 536.987	Positive charged surface: 351.547	Negative charged surface: 185.44	Volume: 267.25
Hydrophobic surface: 398.996	Hydrophilic surface: 137.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.