MMsINC Database Search


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MMsINC code: MMs02350637

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(cnc1)C(OCCC)=O)CCC

InChI:

InChI=1/C13H17NO4/c1-3-5-17-12(15)10-7-11(9-14-8-10)13(16)18-6-4-2/h7-9H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7751 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.94816	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0106327	Sterimol/B1: 2.37566	Sterimol/B2: 2.37689	Sterimol/B3: 3.06251
Sterimol/B4: 4.50763	Sterimol/L: 19.4182

Surface and Volume Properties
Accessible surface: 530.23	Positive charged surface: 391.975	Negative charged surface: 138.255	Volume: 243.25
Hydrophobic surface: 390.764	Hydrophilic surface: 139.466

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.