MMsINC Database Search


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MMsINC code: MMs03104095

Type: Neutral
Formula: C₅H₁₁O₇P

SMILES:

P(OCC1OC(O)CC1O)(O)(O)=O

InChI:

InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.4176 kcal/mol

Physical Properties
Molecular Weight: 214.11 g/mol	logS: 0.85552	SlogP: -2.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0871192	Sterimol/B1: 2.89958	Sterimol/B2: 3.54703	Sterimol/B3: 3.77009
Sterimol/B4: 4.53627	Sterimol/L: 11.67

Surface and Volume Properties
Accessible surface: 390.665	Positive charged surface: 243.977	Negative charged surface: 146.688	Volume: 162.125
Hydrophobic surface: 120.063	Hydrophilic surface: 270.602

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules

MMs03104096
PUBCHEM-ZINC04228296