MMsINC Database Search


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MMsINC code: MMs03248342

Type: Neutral
Formula: C₁₀H₁₄O₂P+

SMILES:

[P+](C)(C)(C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C10H13O2P/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1715 kcal/mol

Physical Properties
Molecular Weight: 197.194 g/mol	logS: -0.91462	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.141158	Sterimol/B1: 3.47783	Sterimol/B2: 3.86229	Sterimol/B3: 3.86382
Sterimol/B4: 5.25635	Sterimol/L: 12.0972

Surface and Volume Properties
Accessible surface: 410.062	Positive charged surface: 250.258	Negative charged surface: 159.804	Volume: 199.25
Hydrophobic surface: 256.809	Hydrophilic surface: 153.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs03248343
PUBCHEM-ZINC05360229