MMsINC Database Search


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MMsINC code: MMs00697788

Type: Neutral
Formula: C₂₃H₃₄NO₄P

SMILES:

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

InChI:

InChI=1/C23H34NO4P/c1-18(2)16-27-29(25,28-17-19(3)4)23(21-11-13-22(26-5)14-12-21)24-15-20-9-7-6-8-10-20/h6-14,18-19,23-24H,15-17H2,1-5H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 419.502 g/mol	logS: -4.30673	SlogP: 5.3136	Reactive groups: 0

Topological Properties
Globularity: 0.128008	Sterimol/B1: 3.6308	Sterimol/B2: 4.16741	Sterimol/B3: 6.58196
Sterimol/B4: 10.494	Sterimol/L: 17.2585

Surface and Volume Properties
Accessible surface: 744.707	Positive charged surface: 508.504	Negative charged surface: 236.202	Volume: 430.625
Hydrophobic surface: 628.878	Hydrophilic surface: 115.829

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.