MMsINC Database Search


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MMsINC code: MMs02622225

Type: Neutral
Formula: C₁₈H₂₂NO₅P

SMILES:

P(OCC)(OCC)(=O)C(Nc1cc(ccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H22NO5P/c1-3-23-25(22,24-4-2)17(14-9-6-5-7-10-14)19-16-12-8-11-15(13-16)18(20)21/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8883 kcal/mol

Physical Properties
Molecular Weight: 363.35 g/mol	logS: -3.47463	SlogP: 3.7869	Reactive groups: 0

Topological Properties
Globularity: 0.274602	Sterimol/B1: 1.969	Sterimol/B2: 2.37607	Sterimol/B3: 7.76105
Sterimol/B4: 8.73096	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 632.839	Positive charged surface: 392.272	Negative charged surface: 240.567	Volume: 341.875
Hydrophobic surface: 466.718	Hydrophilic surface: 166.121

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02622226
PHARMEK-ZINC01802518