MMsINC Database Search


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MMsINC code: MMs02996475

Type: Neutral
Formula: C₂₂H₂₂NO₅P

SMILES:

P(Oc1ccccc1)(Oc1ccccc1)(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C22H22NO5P/c1-18(23-22(24)26-17-19-11-5-2-6-12-19)29(25,27-20-13-7-3-8-14-20)28-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0108 kcal/mol

Physical Properties
Molecular Weight: 411.394 g/mol	logS: -5.24077	SlogP: 4.8061	Reactive groups: 0

Topological Properties
Globularity: 0.120595	Sterimol/B1: 2.0518	Sterimol/B2: 4.97365	Sterimol/B3: 7.50862
Sterimol/B4: 8.11972	Sterimol/L: 17.058

Surface and Volume Properties
Accessible surface: 709.328	Positive charged surface: 402.556	Negative charged surface: 306.772	Volume: 385.75
Hydrophobic surface: 619.629	Hydrophilic surface: 89.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.