MMsINC Database Search


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MMsINC code: MMs02366041

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1NC(C)C(C1)C

InChI:

InChI=1/C7H13NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-6,8H,3H2,1-2H3,(H,9,10)/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2995 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.43468	SlogP: 0.4575	Reactive groups: 0

Topological Properties
Globularity: 0.177761	Sterimol/B1: 2.42946	Sterimol/B2: 2.56242	Sterimol/B3: 3.76398
Sterimol/B4: 5.12956	Sterimol/L: 10.2741

Surface and Volume Properties
Accessible surface: 329.248	Positive charged surface: 228.601	Negative charged surface: 100.647	Volume: 144.5
Hydrophobic surface: 178.046	Hydrophilic surface: 151.202

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.