MMsINC Database Search


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MMsINC code: MMs03253430

Type: Neutral
Formula: C₁₃H₁₈NO₅P

SMILES:

P(O)(=O)(C(Cc1ccccc1)C(O)=O)CN(C(=O)C)C

InChI:

InChI=1/C13H18NO5P/c1-10(15)14(2)9-20(18,19)12(13(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2857 kcal/mol

Physical Properties
Molecular Weight: 299.263 g/mol	logS: -0.61629	SlogP: 0.31827	Reactive groups: 0

Topological Properties
Globularity: 0.137089	Sterimol/B1: 2.80873	Sterimol/B2: 3.88497	Sterimol/B3: 4.21491
Sterimol/B4: 6.66247	Sterimol/L: 13.3779

Surface and Volume Properties
Accessible surface: 498.903	Positive charged surface: 321.726	Negative charged surface: 177.177	Volume: 269
Hydrophobic surface: 368.93	Hydrophilic surface: 129.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03253431
PUBCHEM-ZINC05383026