MMsINC Database Search


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

MMsINC code: MMs00285687

Type: Neutral
Formula: C₁₈H₂₃N₂O₅P

SMILES:

P(OC)(OC)(=O)C(Nc1c(cc(cc1C)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H23N2O5P/c1-12-10-13(2)17(14(3)11-12)19-18(26(23,24-4)25-5)15-6-8-16(9-7-15)20(21)22/h6-11,18-19H,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.267 kcal/mol

Physical Properties
Molecular Weight: 378.365 g/mol	logS: -4.4359	SlogP: 4.14196	Reactive groups: 0

Topological Properties
Globularity: 0.169614	Sterimol/B1: 3.06132	Sterimol/B2: 3.19631	Sterimol/B3: 4.9461
Sterimol/B4: 7.91277	Sterimol/L: 15.8067

Surface and Volume Properties
Accessible surface: 600.582	Positive charged surface: 363.374	Negative charged surface: 237.209	Volume: 348.25
Hydrophobic surface: 489.348	Hydrophilic surface: 111.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.