MMsINC Database Search


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MMsINC code: MMs03260249

Type: Ionized
Formula: C₁₀H₁₈NO₇-

SMILES:

O1C(CO)C(O)C([O-])C([NH2+]CCCC(=O)[O-])C1O

InChI:

InChI=1/C10H18NO7/c12-4-5-8(15)9(16)7(10(17)18-5)11-3-1-2-6(13)14/h5,7-12,15,17H,1-4H2,(H,13,14)/q-1/t5-,7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8323 kcal/mol

Physical Properties
Molecular Weight: 264.254 g/mol	logS: 0.89336	SlogP: -4.682	Reactive groups: 0

Topological Properties
Globularity: 0.0495394	Sterimol/B1: 2.79528	Sterimol/B2: 3.11608	Sterimol/B3: 4.30511
Sterimol/B4: 4.63834	Sterimol/L: 15.6269

Surface and Volume Properties
Accessible surface: 472.766	Positive charged surface: 307.932	Negative charged surface: 164.834	Volume: 228.75
Hydrophobic surface: 199.108	Hydrophilic surface: 273.658

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 1
Chiral centers: 5

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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Parent related molecule:

MMs03260248
PUBCHEM-ZINC05410157