MMsINC Database Search


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MMsINC code: MMs02359735

Type: Ionized
Formula: C₅H₈NO₅-

SMILES:

OC(CC([NH3+])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.05405 kcal/mol

Physical Properties
Molecular Weight: 162.121 g/mol	logS: 0.23068	SlogP: -5.1523	Reactive groups: 0

Topological Properties
Globularity: 0.145148	Sterimol/B1: 2.90075	Sterimol/B2: 3.04497	Sterimol/B3: 3.04553
Sterimol/B4: 4.0272	Sterimol/L: 9.81378

Surface and Volume Properties
Accessible surface: 310.633	Positive charged surface: 167.591	Negative charged surface: 143.042	Volume: 128
Hydrophobic surface: 68.346	Hydrophilic surface: 242.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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

search links for this molecule:

Parent related molecule:

MMs02359734
NCID-ZINC01742291