MMsINC Database Search


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MMsINC code: MMs03677771

Type: Ionized
Formula: C₁₆H₁₇NO₄P-

SMILES:

P(=O)([O-])(C(NC(=O)Cc1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C16H18NO4P/c18-12-22(20,21)16(14-9-5-2-6-10-14)17-15(19)11-13-7-3-1-4-8-13/h1-10,16,18H,11-12H2,(H,17,19)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7252 kcal/mol

Physical Properties
Molecular Weight: 318.289 g/mol	logS: -2.23669	SlogP: 0.65757	Reactive groups: 0

Topological Properties
Globularity: 0.0974398	Sterimol/B1: 3.30785	Sterimol/B2: 4.09563	Sterimol/B3: 4.67798
Sterimol/B4: 5.23565	Sterimol/L: 14.8478

Surface and Volume Properties
Accessible surface: 556.354	Positive charged surface: 299.795	Negative charged surface: 256.559	Volume: 293.625
Hydrophobic surface: 413.891	Hydrophilic surface: 142.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03677770
PUBCHEM-ZINC06344149