MMsINC Database Search


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MMsINC code: MMs02420978

Type: Neutral
Formula: C₁₄H₁₈NO₄P

SMILES:

P(OCC)(OCC)(=O)\C(=C\c1ccccc1OC)\C#N

InChI:

InChI=1/C14H18NO4P/c1-4-18-20(16,19-5-2)13(11-15)10-12-8-6-7-9-14(12)17-3/h6-10H,4-5H2,1-3H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3532 kcal/mol

Physical Properties
Molecular Weight: 295.275 g/mol	logS: -3.03282	SlogP: 2.75558	Reactive groups: 0

Topological Properties
Globularity: 0.219384	Sterimol/B1: 2.19753	Sterimol/B2: 5.20135	Sterimol/B3: 5.92829
Sterimol/B4: 6.55838	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 527.003	Positive charged surface: 345.645	Negative charged surface: 181.358	Volume: 279.125
Hydrophobic surface: 365.78	Hydrophilic surface: 161.223

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.