MMsINC Database Search


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MMsINC code: MMs02621713

Type: Neutral
Formula: C₁₈H₂₄NO₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H24NO3P/c1-4-21-23(20,22-5-2)18(16-9-7-6-8-10-16)19-17-13-11-15(3)12-14-17/h6-14,18-19H,4-5H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8619 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.97915	SlogP: 4.39712	Reactive groups: 0

Topological Properties
Globularity: 0.276965	Sterimol/B1: 2.10955	Sterimol/B2: 2.50763	Sterimol/B3: 8.10733
Sterimol/B4: 8.49044	Sterimol/L: 14.8972

Surface and Volume Properties
Accessible surface: 618.511	Positive charged surface: 396.111	Negative charged surface: 222.4	Volume: 334.25
Hydrophobic surface: 547.095	Hydrophilic surface: 71.416

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.