MMsINC Database Search


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MMsINC code: MMs02514367

Type: Neutral
Formula: C₁₃H₂₀NO₂P

SMILES:

P1(OC(CCN1CC)C)(=O)Cc1ccccc1

InChI:

InChI=1/C13H20NO2P/c1-3-14-10-9-12(2)16-17(14,15)11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3482 kcal/mol

Physical Properties
Molecular Weight: 253.282 g/mol	logS: -1.90262	SlogP: 2.7066	Reactive groups: 0

Topological Properties
Globularity: 0.110027	Sterimol/B1: 2.50538	Sterimol/B2: 2.63931	Sterimol/B3: 4.19352
Sterimol/B4: 8.46591	Sterimol/L: 12.9236

Surface and Volume Properties
Accessible surface: 485.513	Positive charged surface: 328.749	Negative charged surface: 156.765	Volume: 253.625
Hydrophobic surface: 417.998	Hydrophilic surface: 67.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.