MMsINC Database Search


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MMsINC code: MMs02501704

Type: Neutral
Formula: C₁₅H₂₄NO₂P

SMILES:

P1(OC(CCN1C(C)(C)C)C)(=O)Cc1ccccc1

InChI:

InChI=1/C15H24NO2P/c1-13-10-11-16(15(2,3)4)19(17,18-13)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t13-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8088 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -2.55704	SlogP: 3.4852	Reactive groups: 0

Topological Properties
Globularity: 0.173799	Sterimol/B1: 2.21427	Sterimol/B2: 2.29015	Sterimol/B3: 4.82352
Sterimol/B4: 7.90487	Sterimol/L: 13.3119

Surface and Volume Properties
Accessible surface: 496.176	Positive charged surface: 327.72	Negative charged surface: 168.456	Volume: 283.75
Hydrophobic surface: 418.446	Hydrophilic surface: 77.73

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.