MMsINC Database Search


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MMsINC code: MMs03419250

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C7H13NO3/c1-5(9)4-6(8)2-3-7(10)11/h6H,2-4,8H2,1H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.35545 kcal/mol

Physical Properties
Molecular Weight: 159.185 g/mol	logS: 0.41794	SlogP: 0.1576	Reactive groups: 1

Topological Properties
Globularity: 0.06643	Sterimol/B1: 2.8111	Sterimol/B2: 2.92573	Sterimol/B3: 2.95025
Sterimol/B4: 3.96174	Sterimol/L: 13.0223

Surface and Volume Properties
Accessible surface: 366.999	Positive charged surface: 247.775	Negative charged surface: 119.224	Volume: 155.75
Hydrophobic surface: 188.013	Hydrophilic surface: 178.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.