MMsINC Database Search


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MMsINC code: MMs03252861

Type: Neutral
Formula: C₁₅H₂₂NO₆P

SMILES:

P(Oc1ccc(NC(=O)CCCC(O)=O)cc1)(OC(C)C)(=O)C

InChI:

InChI=1/C15H22NO6P/c1-11(2)21-23(3,20)22-13-9-7-12(8-10-13)16-14(17)5-4-6-15(18)19/h7-11H,4-6H2,1-3H3,(H,16,17)(H,18,19)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5732 kcal/mol

Physical Properties
Molecular Weight: 343.316 g/mol	logS: -2.13142	SlogP: 2.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0522706	Sterimol/B1: 2.16962	Sterimol/B2: 3.24153	Sterimol/B3: 4.0192
Sterimol/B4: 7.21527	Sterimol/L: 18.8603

Surface and Volume Properties
Accessible surface: 615.332	Positive charged surface: 402.825	Negative charged surface: 212.507	Volume: 316.375
Hydrophobic surface: 383.954	Hydrophilic surface: 231.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03252862
PUBCHEM-ZINC05381391