MMsINC Database Search


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MMsINC code: MMs03410285

Type: Neutral
Formula: C₁₁H₂₃NO₃

SMILES:

O(CC(CCC)(CO)C)C(=O)NCCC

InChI:

InChI=1/C11H23NO3/c1-4-6-11(3,8-13)9-15-10(14)12-7-5-2/h13H,4-9H2,1-3H3,(H,12,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16278 kcal/mol

Physical Properties
Molecular Weight: 217.309 g/mol	logS: -1.80212	SlogP: 1.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0625186	Sterimol/B1: 2.57391	Sterimol/B2: 2.62256	Sterimol/B3: 4.11374
Sterimol/B4: 4.77817	Sterimol/L: 16.9502

Surface and Volume Properties
Accessible surface: 484.413	Positive charged surface: 375.902	Negative charged surface: 108.511	Volume: 233
Hydrophobic surface: 325.203	Hydrophilic surface: 159.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.