MMsINC Database Search


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MMsINC code: MMs02344438

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(ncc1)C(OCCC)=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6899 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.10108	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0106833	Sterimol/B1: 2.37602	Sterimol/B2: 2.37619	Sterimol/B3: 2.99793
Sterimol/B4: 5.29175	Sterimol/L: 19.4294

Surface and Volume Properties
Accessible surface: 530.713	Positive charged surface: 380.292	Negative charged surface: 150.421	Volume: 247.5
Hydrophobic surface: 386.483	Hydrophilic surface: 144.23

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.