MMsINC Database Search


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MMsINC code: MMs00752062

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1cc(cc(c1)C)C)(Oc1cc(cc(c1)C)C)(Oc1ccccc1)=O

InChI:

InChI=1/C22H23O4P/c1-16-10-17(2)13-21(12-16)25-27(23,24-20-8-6-5-7-9-20)26-22-14-18(3)11-19(4)15-22/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5644 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.86786	SlogP: 5.49498	Reactive groups: 0

Topological Properties
Globularity: 0.0614411	Sterimol/B1: 2.3438	Sterimol/B2: 4.73512	Sterimol/B3: 5.27694
Sterimol/B4: 7.63058	Sterimol/L: 15.036

Surface and Volume Properties
Accessible surface: 637.517	Positive charged surface: 358.201	Negative charged surface: 279.317	Volume: 367.875
Hydrophobic surface: 592.226	Hydrophilic surface: 45.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.