MMsINC Database Search


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MMsINC code: MMs02231181

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)C(N)CCC(CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.379 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.8676	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.132638	Sterimol/B1: 2.99111	Sterimol/B2: 3.06195	Sterimol/B3: 3.76017
Sterimol/B4: 4.03755	Sterimol/L: 12.2264

Surface and Volume Properties
Accessible surface: 380.55	Positive charged surface: 271.041	Negative charged surface: 109.509	Volume: 171.875
Hydrophobic surface: 194.588	Hydrophilic surface: 185.962

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