MMsINC Database Search


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MMsINC code: MMs00704762

Type: Neutral
Formula: C₂₀H₂₈NO₃P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H28NO3P/c1-15(2)23-25(22,24-16(3)4)20(18-13-11-17(5)12-14-18)21-19-9-7-6-8-10-19/h6-16,20-21H,1-5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.652 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.63357	SlogP: 5.17412	Reactive groups: 0

Topological Properties
Globularity: 0.185493	Sterimol/B1: 4.11115	Sterimol/B2: 4.46181	Sterimol/B3: 6.14392
Sterimol/B4: 7.41702	Sterimol/L: 13.9598

Surface and Volume Properties
Accessible surface: 648.081	Positive charged surface: 401.755	Negative charged surface: 246.326	Volume: 367
Hydrophobic surface: 550.53	Hydrophilic surface: 97.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.