MMsINC Database Search


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MMsINC code: MMs02357957

Type: Neutral
Formula: C₁₈H₂₈NO₄P

SMILES:

P(OCCCC)(OCCCC)(=O)\C=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H28NO4P/c1-4-6-13-22-24(21,23-14-7-5-2)15-12-17-8-10-18(11-9-17)19-16(3)20/h8-12,15H,4-7,13-14H2,1-3H3,(H,19,20)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5649 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -3.9497	SlogP: 4.372	Reactive groups: 0

Topological Properties
Globularity: 0.0332466	Sterimol/B1: 2.4029	Sterimol/B2: 2.52232	Sterimol/B3: 5.53814
Sterimol/B4: 11.2137	Sterimol/L: 19.8206

Surface and Volume Properties
Accessible surface: 716.611	Positive charged surface: 470.125	Negative charged surface: 246.486	Volume: 355.125
Hydrophobic surface: 562.75	Hydrophilic surface: 153.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.