MMsINC Database Search


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MMsINC code: MMs02304357

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C(N)(CCC=C)C

InChI:

InChI=1/C7H13NO2/c1-3-4-5-7(2,8)6(9)10/h3H,1,4-5,8H2,2H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5765 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.81177	SlogP: 0.7546	Reactive groups: 0

Topological Properties
Globularity: 0.164462	Sterimol/B1: 1.98438	Sterimol/B2: 3.08422	Sterimol/B3: 3.87434
Sterimol/B4: 4.7388	Sterimol/L: 11.5673

Surface and Volume Properties
Accessible surface: 344.857	Positive charged surface: 218.307	Negative charged surface: 126.55	Volume: 149.875
Hydrophobic surface: 147.586	Hydrophilic surface: 197.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.