MMsINC Database Search


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MMsINC code: MMs02904574

Type: Neutral
Formula: C₁₈H₁₆NO₅P

SMILES:

P(Oc1cc2c(cc1C(=O)Nc1ccccc1C)cccc2)(O)(O)=O

InChI:

InChI=1/C18H16NO5P/c1-12-6-2-5-9-16(12)19-18(20)15-10-13-7-3-4-8-14(13)11-17(15)24-25(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3082 kcal/mol

Physical Properties
Molecular Weight: 357.302 g/mol	logS: -4.886	SlogP: 2.80182	Reactive groups: 0

Topological Properties
Globularity: 0.0241472	Sterimol/B1: 2.34323	Sterimol/B2: 2.43571	Sterimol/B3: 3.52851
Sterimol/B4: 9.79976	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 572.527	Positive charged surface: 281.883	Negative charged surface: 279.535	Volume: 314.375
Hydrophobic surface: 424.638	Hydrophilic surface: 147.889

Pharmacophoric Properties
Hydrogen bond donors: 4	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.