MMsINC Database Search


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MMsINC code: MMs02887036

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

OC(=O)CCNC(=O)C(N)C

InChI:

InChI=1/C6H12N2O3/c1-4(7)6(11)8-3-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1683 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: 0.34056	SlogP: -1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0499666	Sterimol/B1: 2.22533	Sterimol/B2: 2.52017	Sterimol/B3: 3.45265
Sterimol/B4: 4.71398	Sterimol/L: 12.7443

Surface and Volume Properties
Accessible surface: 362.948	Positive charged surface: 246.734	Negative charged surface: 116.214	Volume: 150.875
Hydrophobic surface: 141.908	Hydrophilic surface: 221.04

Pharmacophoric Properties
Hydrogen bond donors: 4	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.