MMsINC Database Search


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MMsINC code: MMs02805328

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1CCN(CC1CO)C(OCc1ccccc1)=O

InChI:

InChI=1/C13H17NO4/c15-9-12-8-14(6-7-17-12)13(16)18-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3609 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.59078	SlogP: 1.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0723545	Sterimol/B1: 3.55634	Sterimol/B2: 3.59439	Sterimol/B3: 3.71077
Sterimol/B4: 4.67275	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 499.904	Positive charged surface: 356.971	Negative charged surface: 142.934	Volume: 242.75
Hydrophobic surface: 397.893	Hydrophilic surface: 102.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.