MMsINC Database Search


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MMsINC code: MMs03396123

Type: Neutral
Formula: C₁₇H₂₀NO₃P

SMILES:

P(O)(=O)(C(NCc1ccccc1)c1ccccc1O)CC=C

InChI:

InChI=1/C17H20NO3P/c1-2-12-22(20,21)17(15-10-6-7-11-16(15)19)18-13-14-8-4-3-5-9-14/h2-11,17-19H,1,12-13H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1243 kcal/mol

Physical Properties
Molecular Weight: 317.325 g/mol	logS: -2.32939	SlogP: 2.9287	Reactive groups: 0

Topological Properties
Globularity: 0.109813	Sterimol/B1: 2.54029	Sterimol/B2: 3.21623	Sterimol/B3: 4.64006
Sterimol/B4: 8.62275	Sterimol/L: 15.2919

Surface and Volume Properties
Accessible surface: 564.047	Positive charged surface: 309.221	Negative charged surface: 254.826	Volume: 307.875
Hydrophobic surface: 423.009	Hydrophilic surface: 141.038

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

MMs03396124
PUBCHEM-ZINC05816987