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MMsINC code: MMs01817747

Type: Ionized
Formula: C₁₂H₁₄NO₅P-2

SMILES:

P(=O)([O-])(C(Cc1ccccc1)C(=O)[O-])CN(C=O)C

InChI:

InChI=1/C12H16NO5P/c1-13(8-14)9-19(17,18)11(12(15)16)7-10-5-3-2-4-6-10/h2-6,8,11H,7,9H2,1H3,(H,15,16)(H,17,18)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1098 kcal/mol

Physical Properties
Molecular Weight: 283.22 g/mol	logS: -0.83718	SlogP: -2.03853	Reactive groups: 0

Topological Properties
Globularity: 0.123362	Sterimol/B1: 2.34217	Sterimol/B2: 2.88542	Sterimol/B3: 4.74863
Sterimol/B4: 6.7145	Sterimol/L: 13.4578

Surface and Volume Properties
Accessible surface: 475.632	Positive charged surface: 267.553	Negative charged surface: 208.079	Volume: 248.75
Hydrophobic surface: 309.335	Hydrophilic surface: 166.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs01817746
IBS-ZINC02261591