MMsINC Database Search


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MMsINC code: MMs02884620

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1NCCCC1C

InChI:

InChI=1/C7H13NO2/c1-5-3-2-4-8-6(5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4253 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.30924	SlogP: 0.4591	Reactive groups: 0

Topological Properties
Globularity: 0.278872	Sterimol/B1: 2.23099	Sterimol/B2: 2.5079	Sterimol/B3: 4.24023
Sterimol/B4: 5.09437	Sterimol/L: 9.94416

Surface and Volume Properties
Accessible surface: 319.249	Positive charged surface: 237.127	Negative charged surface: 82.1226	Volume: 143.875
Hydrophobic surface: 193.048	Hydrophilic surface: 126.201

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.