MMsINC Database Search


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MMsINC code: MMs02245330

Type: Neutral
Formula: C₁₆H₁₈NO₅P

SMILES:

P(O)(O)(=O)C(NC(Cc1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C16H18NO5P/c18-16(19)14(11-12-7-3-1-4-8-12)17-15(23(20,21)22)13-9-5-2-6-10-13/h1-10,14-15,17H,11H2,(H,18,19)(H2,20,21,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.924 kcal/mol

Physical Properties
Molecular Weight: 335.296 g/mol	logS: -2.1618	SlogP: 1.17367	Reactive groups: 0

Topological Properties
Globularity: 0.176697	Sterimol/B1: 2.66087	Sterimol/B2: 3.90212	Sterimol/B3: 4.54887
Sterimol/B4: 7.92041	Sterimol/L: 14.2019

Surface and Volume Properties
Accessible surface: 524.306	Positive charged surface: 286.688	Negative charged surface: 237.619	Volume: 300.875
Hydrophobic surface: 358.449	Hydrophilic surface: 165.857

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02245331
NCID-ZINC01590376