MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02988386

Type: Neutral
Formula: C₁₈H₁₆NO₄P

SMILES:

P(Oc1ccccc1)(Oc1ccccc1)(=O)C(O)c1ccncc1

InChI:

InChI=1/C18H16NO4P/c20-18(15-11-13-19-14-12-15)24(21,22-16-7-3-1-4-8-16)23-17-9-5-2-6-10-17/h1-14,18,20H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.519 kcal/mol

Physical Properties
Molecular Weight: 341.303 g/mol	logS: -3.20349	SlogP: 3.4489	Reactive groups: 0

Topological Properties
Globularity: 0.167762	Sterimol/B1: 3.46838	Sterimol/B2: 3.92967	Sterimol/B3: 4.53137
Sterimol/B4: 8.54456	Sterimol/L: 13.4174

Surface and Volume Properties
Accessible surface: 546.613	Positive charged surface: 324.616	Negative charged surface: 221.997	Volume: 312.625
Hydrophobic surface: 477.571	Hydrophilic surface: 69.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.