MMsINC Database Search


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MMsINC code: MMs03252859

Type: Neutral
Formula: C₁₄H₂₀NO₆P

SMILES:

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

InChI:

InChI=1/C14H20NO6P/c1-10(2)20-22(3,19)21-12-6-4-11(5-7-12)15-13(16)8-9-14(17)18/h4-7,10H,8-9H2,1-3H3,(H,15,16)(H,17,18)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8039 kcal/mol

Physical Properties
Molecular Weight: 329.289 g/mol	logS: -1.92965	SlogP: 2.0464	Reactive groups: 0

Topological Properties
Globularity: 0.0564386	Sterimol/B1: 2.19877	Sterimol/B2: 2.90012	Sterimol/B3: 3.93918
Sterimol/B4: 6.95973	Sterimol/L: 17.8224

Surface and Volume Properties
Accessible surface: 584.101	Positive charged surface: 372.278	Negative charged surface: 211.823	Volume: 299
Hydrophobic surface: 351.815	Hydrophilic surface: 232.286

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

MMs03252860
PUBCHEM-ZINC05381389