MMsINC Database Search


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

MMsINC code: MMs02284805

Type: Neutral
Formula: C₁₅H₁₈NO₆P

SMILES:

P(OC)(OC)(=O)C(Cc1c2c(n(c1)C(=O)C)cccc2)C(O)=O

InChI:

InChI=1/C15H18NO6P/c1-10(17)16-9-11(12-6-4-5-7-13(12)16)8-14(15(18)19)23(20,21-2)22-3/h4-7,9,14H,8H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7913 kcal/mol

Physical Properties
Molecular Weight: 339.284 g/mol	logS: -2.01517	SlogP: 1.71277	Reactive groups: 0

Topological Properties
Globularity: 0.186592	Sterimol/B1: 2.95188	Sterimol/B2: 3.90554	Sterimol/B3: 4.71595
Sterimol/B4: 7.34569	Sterimol/L: 12.6662

Surface and Volume Properties
Accessible surface: 511.068	Positive charged surface: 335.081	Negative charged surface: 173.47	Volume: 292.875
Hydrophobic surface: 358.334	Hydrophilic surface: 152.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02284806
NCID-ZINC01643299