MMsINC Database Search


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MMsINC code: MMs02320356

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

OC(=O)CNCCCNCC(O)=O

InChI:

InChI=1/C7H14N2O4/c10-6(11)4-8-2-1-3-9-5-7(12)13/h8-9H,1-5H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0574 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: 0.68213	SlogP: -1.2751	Reactive groups: 0

Topological Properties
Globularity: 0.0242362	Sterimol/B1: 2.41325	Sterimol/B2: 2.41381	Sterimol/B3: 2.99698
Sterimol/B4: 2.99852	Sterimol/L: 16.3209

Surface and Volume Properties
Accessible surface: 420.609	Positive charged surface: 305.028	Negative charged surface: 115.582	Volume: 176.75
Hydrophobic surface: 183.134	Hydrophilic surface: 237.475

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.