MMsINC Database Search


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MMsINC code: MMs03407541

Type: Neutral
Formula: C₁₅H₂₄NO₅P

SMILES:

P(Oc1ccccc1C(OC(C)C)=O)(OCC)(=O)NCCC

InChI:

InChI=1/C15H24NO5P/c1-5-11-16-22(18,19-6-2)21-14-10-8-7-9-13(14)15(17)20-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,16,18)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7552 kcal/mol

Physical Properties
Molecular Weight: 329.333 g/mol	logS: -2.90309	SlogP: 2.7046	Reactive groups: 0

Topological Properties
Globularity: 0.0547557	Sterimol/B1: 2.30023	Sterimol/B2: 4.3692	Sterimol/B3: 5.72429
Sterimol/B4: 6.79539	Sterimol/L: 16.2634

Surface and Volume Properties
Accessible surface: 606.189	Positive charged surface: 398.998	Negative charged surface: 207.191	Volume: 316.125
Hydrophobic surface: 448.753	Hydrophilic surface: 157.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.