MMsINC Database Search


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MMsINC code: MMs02813030

Type: Ionized
Formula: C₅H₉NO₇P-

SMILES:

P(OC(=O)C(N)CCC(=O)[O-])(O)(O)=O

InChI:

InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-68.353 kcal/mol

Physical Properties
Molecular Weight: 226.101 g/mol	logS: 0.52755	SlogP: -3.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0885439	Sterimol/B1: 3.12509	Sterimol/B2: 3.37837	Sterimol/B3: 4.16519
Sterimol/B4: 4.61697	Sterimol/L: 12.0271

Surface and Volume Properties
Accessible surface: 397.531	Positive charged surface: 203.722	Negative charged surface: 193.809	Volume: 167.5
Hydrophobic surface: 71.8356	Hydrophilic surface: 325.6954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02813029
PUBCHEM-ZINC01529735