MMsINC Database Search


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MMsINC code: MMs00482437

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OC(=O)CNC(=O)C(N)C(C)C

InChI:

InChI=1/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8629 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.18106	SlogP: -0.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0761442	Sterimol/B1: 2.27165	Sterimol/B2: 2.56157	Sterimol/B3: 3.33992
Sterimol/B4: 5.53403	Sterimol/L: 12.089

Surface and Volume Properties
Accessible surface: 371.719	Positive charged surface: 247.704	Negative charged surface: 124.014	Volume: 167.125
Hydrophobic surface: 143.755	Hydrophilic surface: 227.964

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.