MMsINC Database Search


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MMsINC code: MMs01455133

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCCC)=O

InChI:

InChI=1/C13H17NO4/c1-3-7-14-11(15)8-18-13(17)10-6-4-5-9(2)12(10)16/h4-6,16H,3,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5784 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.26668	SlogP: 1.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0110039	Sterimol/B1: 2.39853	Sterimol/B2: 2.62033	Sterimol/B3: 4.21315
Sterimol/B4: 4.25834	Sterimol/L: 18.1234

Surface and Volume Properties
Accessible surface: 511.465	Positive charged surface: 343.949	Negative charged surface: 167.516	Volume: 246.5
Hydrophobic surface: 370.035	Hydrophilic surface: 141.43

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.