MMsINC Database Search


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MMsINC code: MMs03585828

Type: Neutral
Formula: C₁₀H₁₈N₂O₄

SMILES:

OC(=O)CCC(N)CCC(=N)CCC(O)=O

InChI:

InChI=1/C10H18N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)/b12-8+/t7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.54832 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: 0.26309	SlogP: 0.84327	Reactive groups: 1

Topological Properties
Globularity: 0.0321325	Sterimol/B1: 2.89897	Sterimol/B2: 3.02515	Sterimol/B3: 3.12972
Sterimol/B4: 3.9035	Sterimol/L: 17.7827

Surface and Volume Properties
Accessible surface: 472.777	Positive charged surface: 328.702	Negative charged surface: 144.075	Volume: 219.625
Hydrophobic surface: 194.998	Hydrophilic surface: 277.779

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03585830
PUBCHEM-ZINC06184838