MMsINC Database Search


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MMsINC code: MMs01908636

Type: Neutral
Formula: C₂₃H₃₄NO₄P

SMILES:

P(OCCCC)(OCCCC)(=O)C(NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H34NO4P/c1-4-6-17-27-29(25,28-18-7-5-2)23(21-13-15-22(26-3)16-14-21)24-19-20-11-9-8-10-12-20/h8-16,23-24H,4-7,17-19H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3465 kcal/mol

Physical Properties
Molecular Weight: 419.502 g/mol	logS: -4.93363	SlogP: 5.6018	Reactive groups: 0

Topological Properties
Globularity: 0.0932556	Sterimol/B1: 2.89285	Sterimol/B2: 4.7042	Sterimol/B3: 6.69097
Sterimol/B4: 10.3573	Sterimol/L: 17.5958

Surface and Volume Properties
Accessible surface: 789.161	Positive charged surface: 556.877	Negative charged surface: 232.284	Volume: 431.5
Hydrophobic surface: 700.908	Hydrophilic surface: 88.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.