MMsINC Database Search


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MMsINC code: MMs03749902

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1NCCC(C1)C

InChI:

InChI=1/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(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)=19.0248 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.62269	SlogP: 0.4591	Reactive groups: 0

Topological Properties
Globularity: 0.163213	Sterimol/B1: 2.47185	Sterimol/B2: 2.74423	Sterimol/B3: 3.07888
Sterimol/B4: 5.88688	Sterimol/L: 10.1874

Surface and Volume Properties
Accessible surface: 329.141	Positive charged surface: 243.312	Negative charged surface: 85.829	Volume: 146.125
Hydrophobic surface: 192.811	Hydrophilic surface: 136.33

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.