MMsINC Database Search


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MMsINC code: MMs03034810

Type: Neutral
Formula: C₈H₉O₅P

SMILES:

P(O)(O)(=O)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C8H9O5P/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H2,11,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.3433 kcal/mol

Physical Properties
Molecular Weight: 216.129 g/mol	logS: -0.68476	SlogP: 0.0153	Reactive groups: 0

Topological Properties
Globularity: 0.251164	Sterimol/B1: 3.44705	Sterimol/B2: 3.95856	Sterimol/B3: 4.294
Sterimol/B4: 4.56963	Sterimol/L: 10.93

Surface and Volume Properties
Accessible surface: 379.486	Positive charged surface: 189.7	Negative charged surface: 189.785	Volume: 175.5
Hydrophobic surface: 182.405	Hydrophilic surface: 197.081

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03034811
PUBCHEM-ZINC03653643