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MMsINC code: MMs02453668

Type: Ionized
Formula: C₁₄H₂₁NO₆

SMILES:

OC1(C[NH2+]Cc2ccccc2)C([O-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C14H20NO6/c16-9-10(17)12(19)14(21,13(20)11(9)18)7-15-6-8-4-2-1-3-5-8/h1-5,9-13,15-19,21H,6-7H2/q-1/p+1/t9-,10+,11+,12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1086 kcal/mol

Physical Properties
Molecular Weight: 299.323 g/mol	logS: -0.10611	SlogP: -2.9962	Reactive groups: 0

Topological Properties
Globularity: 0.0902738	Sterimol/B1: 2.61207	Sterimol/B2: 3.97888	Sterimol/B3: 4.42963
Sterimol/B4: 5.39792	Sterimol/L: 14.6084

Surface and Volume Properties
Accessible surface: 501.893	Positive charged surface: 323.066	Negative charged surface: 178.827	Volume: 273
Hydrophobic surface: 311.89	Hydrophilic surface: 190.003

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
Chiral centers: 6

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

search links for this molecule:

Parent related molecule:

MMs02453667
NCID-ZINC05341353