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MMsINC code: MMs02245337

Type: Ionized
Formula: C₁₆H₁₇NO₅P-

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)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0189 kcal/mol

Physical Properties
Molecular Weight: 334.288 g/mol	logS: -2.42225	SlogP: -0.16103	Reactive groups: 0

Topological Properties
Globularity: 0.174064	Sterimol/B1: 3.12077	Sterimol/B2: 3.50301	Sterimol/B3: 4.65911
Sterimol/B4: 6.99621	Sterimol/L: 14.4243

Surface and Volume Properties
Accessible surface: 532.407	Positive charged surface: 279.347	Negative charged surface: 253.06	Volume: 302.375
Hydrophobic surface: 366.177	Hydrophilic surface: 166.23

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02245336
NCID-ZINC01590379