MMsINC Database Search


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MMsINC code: MMs00285676

Type: Ionized
Formula: C₁₆H₁₇NO₅P-

SMILES:

P(OC)(OC)(=O)C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H18NO5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)17-14-10-8-13(9-11-14)16(18)19/h3-11,15,17H,1-2H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3287 kcal/mol

Physical Properties
Molecular Weight: 334.288 g/mol	logS: -3.08066	SlogP: 1.672	Reactive groups: 0

Topological Properties
Globularity: 0.149077	Sterimol/B1: 2.26349	Sterimol/B2: 2.79806	Sterimol/B3: 4.57045
Sterimol/B4: 8.60755	Sterimol/L: 14.6705

Surface and Volume Properties
Accessible surface: 565.135	Positive charged surface: 335.036	Negative charged surface: 230.1	Volume: 305.75
Hydrophobic surface: 436.952	Hydrophilic surface: 128.183

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

MMs00285675
ASINEX-ZINC03092821