MMsINC Database Search


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MMsINC code: MMs02258063

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(C(OCC)CNC(OCc1ccccc1)=O)CC

InChI:

InChI=1/C14H21NO4/c1-3-17-13(18-4-2)10-15-14(16)19-11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6497 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.42826	SlogP: 2.5783	Reactive groups: 0

Topological Properties
Globularity: 0.1097	Sterimol/B1: 2.31868	Sterimol/B2: 2.49514	Sterimol/B3: 5.75128
Sterimol/B4: 7.81349	Sterimol/L: 15.1296

Surface and Volume Properties
Accessible surface: 573.86	Positive charged surface: 400.168	Negative charged surface: 173.692	Volume: 270.625
Hydrophobic surface: 452.13	Hydrophilic surface: 121.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.