MMsINC Database Search


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MMsINC code: MMs02344390

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OCCC)=O)CCC

InChI:

InChI=1/C13H17NO4/c1-3-8-17-12(15)10-6-5-7-11(14-10)13(16)18-9-4-2/h5-7H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4335 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.254	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0225279	Sterimol/B1: 2.37497	Sterimol/B2: 2.3759	Sterimol/B3: 2.56305
Sterimol/B4: 9.69915	Sterimol/L: 13.6888

Surface and Volume Properties
Accessible surface: 537.089	Positive charged surface: 359.745	Negative charged surface: 177.344	Volume: 247.875
Hydrophobic surface: 386.103	Hydrophilic surface: 150.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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.