MMsINC Database Search


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MMsINC code: MMs03444608

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(C(=O)C(N)C(CC)C)CC

InChI:

InChI=1/C8H17NO2/c1-4-6(3)7(9)8(10)11-5-2/h6-7H,4-5,9H2,1-3H3/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7042 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.26325	SlogP: 0.9229	Reactive groups: 0

Topological Properties
Globularity: 0.130327	Sterimol/B1: 2.42814	Sterimol/B2: 3.22521	Sterimol/B3: 3.49004
Sterimol/B4: 5.58612	Sterimol/L: 12.4743

Surface and Volume Properties
Accessible surface: 383.142	Positive charged surface: 279.127	Negative charged surface: 104.015	Volume: 172.5
Hydrophobic surface: 245.893	Hydrophilic surface: 137.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.