MMsINC Database Search


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MMsINC code: MMs02379518

Type: Neutral
Formula: C₁₆H₁₅O₅P

SMILES:

P(OC)(OC)(=O)C1c2c(-c3c1cccc3)cccc2C(O)=O

InChI:

InChI=1/C16H15O5P/c1-20-22(19,21-2)15-12-7-4-3-6-10(12)11-8-5-9-13(14(11)15)16(17)18/h3-9,15H,1-2H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4397 kcal/mol

Physical Properties
Molecular Weight: 318.265 g/mol	logS: -3.89746	SlogP: 2.9658	Reactive groups: 0

Topological Properties
Globularity: 0.0896699	Sterimol/B1: 2.4975	Sterimol/B2: 2.87832	Sterimol/B3: 4.07921
Sterimol/B4: 9.47739	Sterimol/L: 12.5904

Surface and Volume Properties
Accessible surface: 498.802	Positive charged surface: 311.342	Negative charged surface: 178.883	Volume: 281.125
Hydrophobic surface: 407.159	Hydrophilic surface: 91.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02379519
NCID-ZINC02044426