MMsINC Database Search


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MMsINC code: MMs01308127

Type: Neutral
Formula: C₂₀H₂₂NO₂P

SMILES:

P1(=O)(NC(CC)C)C=C(OC(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22NO2P/c1-3-16(2)21-24(22)14-19(17-10-6-4-7-11-17)23-20(15-24)18-12-8-5-9-13-18/h4-16H,3H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5863 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -4.35769	SlogP: 4.6098	Reactive groups: 0

Topological Properties
Globularity: 0.0558321	Sterimol/B1: 3.72893	Sterimol/B2: 3.90007	Sterimol/B3: 4.62089
Sterimol/B4: 9.5972	Sterimol/L: 14.6945

Surface and Volume Properties
Accessible surface: 598.73	Positive charged surface: 331.632	Negative charged surface: 267.098	Volume: 337
Hydrophobic surface: 503.014	Hydrophilic surface: 95.716

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

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.