MMsINC Database Search


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MMsINC code: MMs00358967

Type: Ionized
Formula: C₁₁H₂₅N₂O₇-

SMILES:

OCC([NH2+]CC([O-])C[NH2+]C(C[O-])(CO)CO)(C[O-])CO

InChI:

InChI=1/C11H23N2O7/c14-3-10(4-15,5-16)12-1-9(20)2-13-11(6-17,7-18)8-19/h9,12-15,17-18H,1-8H2/q-3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0537 kcal/mol

Physical Properties
Molecular Weight: 297.328 g/mol	logS: 2.12758	SlogP: -5.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0864434	Sterimol/B1: 3.19055	Sterimol/B2: 4.0646	Sterimol/B3: 4.35568
Sterimol/B4: 4.62703	Sterimol/L: 15.6433

Surface and Volume Properties
Accessible surface: 532.128	Positive charged surface: 367.28	Negative charged surface: 164.848	Volume: 274.625
Hydrophobic surface: 236.562	Hydrophilic surface: 295.566

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00358966
ASINEX-ZINC04672426