MMsINC Database Search


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MMsINC code: MMs02860358

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(CC(O)COC(=O)NCC)c1ccccc1C

InChI:

InChI=1/C13H19NO4/c1-3-14-13(16)18-9-11(15)8-17-12-7-5-4-6-10(12)2/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5774 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.96979	SlogP: 1.48082	Reactive groups: 0

Topological Properties
Globularity: 0.0195659	Sterimol/B1: 2.38698	Sterimol/B2: 3.66002	Sterimol/B3: 3.75289
Sterimol/B4: 5.03061	Sterimol/L: 18.2354

Surface and Volume Properties
Accessible surface: 531.039	Positive charged surface: 366.668	Negative charged surface: 164.371	Volume: 250.25
Hydrophobic surface: 396.176	Hydrophilic surface: 134.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.