MMsINC Database Search


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MMsINC code: MMs02521197

Type: Neutral
Formula: C₉H₁₁O₄P

SMILES:

[PH](O)(=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C9H11O4P/c1-2-13-9(10)7-4-3-5-8(6-7)14(11)12/h3-6,14H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7508 kcal/mol

Physical Properties
Molecular Weight: 214.157 g/mol	logS: -2.15577	SlogP: -0.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0221124	Sterimol/B1: 2.38117	Sterimol/B2: 2.83388	Sterimol/B3: 4.26001
Sterimol/B4: 4.44655	Sterimol/L: 14.5601

Surface and Volume Properties
Accessible surface: 421.6	Positive charged surface: 220.932	Negative charged surface: 200.668	Volume: 191.125
Hydrophobic surface: 270.525	Hydrophilic surface: 151.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.