MMsINC Database Search


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MMsINC code: MMs03373120

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CNCCC(C)C

InChI:

InChI=1/C7H15NO2/c1-6(2)3-4-8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5509 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.91274	SlogP: 0.7067	Reactive groups: 0

Topological Properties
Globularity: 0.0591895	Sterimol/B1: 2.14283	Sterimol/B2: 2.56182	Sterimol/B3: 3.27142
Sterimol/B4: 4.70503	Sterimol/L: 13.0331

Surface and Volume Properties
Accessible surface: 367.089	Positive charged surface: 265.764	Negative charged surface: 101.325	Volume: 157.125
Hydrophobic surface: 207.416	Hydrophilic surface: 159.673

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