MMsINC Database Search


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MMsINC code: MMs02232978

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C7H13NO2/c1-5(2)3-4-6(8)7(9)10/h6H,1,3-4,8H2,2H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7888 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.81496	SlogP: 0.7546	Reactive groups: 0

Topological Properties
Globularity: 0.120368	Sterimol/B1: 2.47956	Sterimol/B2: 2.89915	Sterimol/B3: 3.10508
Sterimol/B4: 4.73801	Sterimol/L: 10.301

Surface and Volume Properties
Accessible surface: 350.828	Positive charged surface: 228.667	Negative charged surface: 122.162	Volume: 150.625
Hydrophobic surface: 172.04	Hydrophilic surface: 178.788

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.