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MMsINC code: MMs02453666

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2638 kcal/mol

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

Topological Properties
Globularity: 0.0848803	Sterimol/B1: 3.37932	Sterimol/B2: 3.5068	Sterimol/B3: 3.78942
Sterimol/B4: 5.13157	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 497.325	Positive charged surface: 319.851	Negative charged surface: 177.474	Volume: 270.375
Hydrophobic surface: 302.661	Hydrophilic surface: 194.664

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

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Parent related molecule:

MMs02453665
NCID-ZINC05341352