MMsINC Database Search


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MMsINC code: MMs02864950

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6626 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: 0.13879	SlogP: -0.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0536588	Sterimol/B1: 2.75255	Sterimol/B2: 3.05093	Sterimol/B3: 3.35948
Sterimol/B4: 3.59443	Sterimol/L: 13.4778

Surface and Volume Properties
Accessible surface: 392.485	Positive charged surface: 279.813	Negative charged surface: 112.673	Volume: 168.625
Hydrophobic surface: 176.151	Hydrophilic surface: 216.334

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.