MMsINC Database Search


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MMsINC code: MMs00258601

Type: Neutral
Formula: C₁₁H₁₇NO₃

SMILES:

O(CC(O)CNCCO)c1ccccc1

InChI:

InChI=1/C11H17NO3/c13-7-6-12-8-10(14)9-15-11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.119 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -0.79712	SlogP: 0.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0336094	Sterimol/B1: 2.9312	Sterimol/B2: 3.4433	Sterimol/B3: 3.60689
Sterimol/B4: 4.36784	Sterimol/L: 15.9322

Surface and Volume Properties
Accessible surface: 470.325	Positive charged surface: 332.736	Negative charged surface: 137.588	Volume: 214.375
Hydrophobic surface: 355.848	Hydrophilic surface: 114.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00258602
ASINEX-ZINC01820198