MMsINC Database Search


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MMsINC code: MMs03406738

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

O(C(CN(N=O)CCC)C)C(=O)C

InChI:

InChI=1/C8H16N2O3/c1-4-5-10(9-12)6-7(2)13-8(3)11/h7H,4-6H2,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3312 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -1.06255	SlogP: 1.3314	Reactive groups: 0

Topological Properties
Globularity: 0.168377	Sterimol/B1: 2.94365	Sterimol/B2: 3.76302	Sterimol/B3: 4.64599
Sterimol/B4: 5.17782	Sterimol/L: 11.1016

Surface and Volume Properties
Accessible surface: 416.464	Positive charged surface: 258.945	Negative charged surface: 157.518	Volume: 190.5
Hydrophobic surface: 338.032	Hydrophilic surface: 78.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.