MMsINC Database Search


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MMsINC code: MMs02230315

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7409 kcal/mol

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

Topological Properties
Globularity: 0.13957	Sterimol/B1: 2.1717	Sterimol/B2: 3.47977	Sterimol/B3: 3.59108
Sterimol/B4: 4.72658	Sterimol/L: 12.0702

Surface and Volume Properties
Accessible surface: 379.116	Positive charged surface: 256.724	Negative charged surface: 122.392	Volume: 168.625
Hydrophobic surface: 149.221	Hydrophilic surface: 229.895

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.