MMsINC Database Search


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MMsINC code: MMs02376080

Type: Neutral
Formula: C₈H₉O₄P

SMILES:

P(O)(O)(=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C8H9O4P/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.7992 kcal/mol

Physical Properties
Molecular Weight: 200.13 g/mol	logS: -1.05715	SlogP: -0.378	Reactive groups: 0

Topological Properties
Globularity: 0.0366536	Sterimol/B1: 2.63025	Sterimol/B2: 2.88274	Sterimol/B3: 3.46524
Sterimol/B4: 4.62728	Sterimol/L: 12.4067

Surface and Volume Properties
Accessible surface: 376.483	Positive charged surface: 180.219	Negative charged surface: 196.263	Volume: 168.5
Hydrophobic surface: 200.568	Hydrophilic surface: 175.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.