MMsINC Database Search


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MMsINC code: MMs01794689

Type: Neutral
Formula: C₁₄H₂₀NO₆P

SMILES:

P(O)(=O)(CCC(N)(Cc1ccccc1)C(O)=O)CCC(O)=O

InChI:

InChI=1/C14H20NO6P/c15-14(13(18)19,10-11-4-2-1-3-5-11)7-9-22(20,21)8-6-12(16)17/h1-5H,6-10,15H2,(H,16,17)(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3663 kcal/mol

Physical Properties
Molecular Weight: 329.289 g/mol	logS: -0.60774	SlogP: 0.07617	Reactive groups: 0

Topological Properties
Globularity: 0.0580853	Sterimol/B1: 2.77554	Sterimol/B2: 3.89301	Sterimol/B3: 4.0402
Sterimol/B4: 4.45179	Sterimol/L: 18.4809

Surface and Volume Properties
Accessible surface: 556.172	Positive charged surface: 329.779	Negative charged surface: 226.393	Volume: 291.125
Hydrophobic surface: 295.988	Hydrophilic surface: 260.184

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs01794690
IBS-ZINC02139919