MMsINC Database Search


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MMsINC code: MMs03034003

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-3-5(2)4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.088 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.35238	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.182406	Sterimol/B1: 2.98555	Sterimol/B2: 3.24077	Sterimol/B3: 3.55648
Sterimol/B4: 3.76833	Sterimol/L: 11.1335

Surface and Volume Properties
Accessible surface: 348.801	Positive charged surface: 243.036	Negative charged surface: 105.765	Volume: 155.75
Hydrophobic surface: 164.753	Hydrophilic surface: 184.048

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.