MMsINC Database Search


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MMsINC code: MMs02290795

Type: Neutral
Formula: C₁₅H₁₈NO₅P

SMILES:

P(OC)(OC)(=O)c1ccc(NCc2cc(O)ccc2O)cc1

InChI:

InChI=1/C15H18NO5P/c1-20-22(19,21-2)14-6-3-12(4-7-14)16-10-11-9-13(17)5-8-15(11)18/h3-9,16-18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7923 kcal/mol

Physical Properties
Molecular Weight: 323.285 g/mol	logS: -2.2757	SlogP: 2.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0570635	Sterimol/B1: 2.27987	Sterimol/B2: 3.06413	Sterimol/B3: 4.43096
Sterimol/B4: 5.73735	Sterimol/L: 17.4707

Surface and Volume Properties
Accessible surface: 578.264	Positive charged surface: 386.041	Negative charged surface: 192.224	Volume: 295
Hydrophobic surface: 428.35	Hydrophilic surface: 149.914

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.