MMsINC Database Search


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MMsINC code: MMs03388130

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

O(CC(C)C)C(=O)NCCCC

InChI:

InChI=1/C9H19NO2/c1-4-5-6-10-9(11)12-7-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.5605 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.61488	SlogP: 2.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0319596	Sterimol/B1: 2.80317	Sterimol/B2: 3.06857	Sterimol/B3: 3.11895
Sterimol/B4: 3.89147	Sterimol/L: 15.7243

Surface and Volume Properties
Accessible surface: 438.325	Positive charged surface: 338.016	Negative charged surface: 100.308	Volume: 194.5
Hydrophobic surface: 312.554	Hydrophilic surface: 125.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.