MMsINC Database Search


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MMsINC code: MMs02500225

Type: Neutral
Formula: C₁₅H₁₈NO₅P

SMILES:

P(OCC)(OCC)(=O)\C(=C\c1ccc(OC(=O)C)cc1)\C#N

InChI:

InChI=1/C15H18NO5P/c1-4-19-22(18,20-5-2)15(11-16)10-13-6-8-14(9-7-13)21-12(3)17/h6-10H,4-5H2,1-3H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2539 kcal/mol

Physical Properties
Molecular Weight: 323.285 g/mol	logS: -3.33596	SlogP: 2.67228	Reactive groups: 0

Topological Properties
Globularity: 0.257714	Sterimol/B1: 2.27865	Sterimol/B2: 5.04206	Sterimol/B3: 5.61039
Sterimol/B4: 6.62274	Sterimol/L: 14.4281

Surface and Volume Properties
Accessible surface: 550.724	Positive charged surface: 320.503	Negative charged surface: 230.221	Volume: 299.625
Hydrophobic surface: 362.85	Hydrophilic surface: 187.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.