MMsINC Database Search


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MMsINC code: MMs02171661

Type: Ionized
Formula: C₁₄H₂₄NO₅+

SMILES:

OC(C(O)C(O)CO)C(O)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C14H23NO5/c16-9-12(18)14(20)13(19)11(17)8-15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/p+1/t11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2157 kcal/mol

Physical Properties
Molecular Weight: 286.348 g/mol	logS: -0.14976	SlogP: -2.77163	Reactive groups: 0

Topological Properties
Globularity: 0.0363155	Sterimol/B1: 2.60634	Sterimol/B2: 3.57862	Sterimol/B3: 3.65977
Sterimol/B4: 4.03789	Sterimol/L: 19.5317

Surface and Volume Properties
Accessible surface: 554.26	Positive charged surface: 394.747	Negative charged surface: 159.513	Volume: 281.25
Hydrophobic surface: 363.039	Hydrophilic surface: 191.221

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02171660
MAYBRIDGE-ZINC04367310