MMsINC Database Search


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

MMsINC code: MMs00716887

Type: Neutral
Formula: C₁₈H₂₁ClNO₄P

SMILES:

Clc1ccc(NC(P2(OCC(CO2)(C)C)=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C18H21ClNO4P/c1-18(2)11-23-25(22,24-12-18)17(13-3-9-16(21)10-4-13)20-15-7-5-14(19)6-8-15/h3-10,17,20-21H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.436 kcal/mol

Physical Properties
Molecular Weight: 381.796 g/mol	logS: -3.9773	SlogP: 4.4477	Reactive groups: 0

Topological Properties
Globularity: 0.166062	Sterimol/B1: 3.37922	Sterimol/B2: 3.66138	Sterimol/B3: 3.9946
Sterimol/B4: 10.4192	Sterimol/L: 14.3944

Surface and Volume Properties
Accessible surface: 611.422	Positive charged surface: 339.437	Negative charged surface: 271.985	Volume: 340.625
Hydrophobic surface: 490.341	Hydrophilic surface: 121.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.