MMsINC Database Search


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MMsINC code: MMs00259286

Type: Neutral
Formula: C₂₂H₂₄NO₃P

SMILES:

P(Oc1ccc(cc1)C)(Oc1ccc(cc1)C)(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H24NO3P/c1-17-9-13-21(14-10-17)25-27(24,26-22-15-11-18(2)12-16-22)23-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1742 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -5.75578	SlogP: 5.24544	Reactive groups: 0

Topological Properties
Globularity: 0.0890932	Sterimol/B1: 3.39767	Sterimol/B2: 4.15447	Sterimol/B3: 5.68183
Sterimol/B4: 7.11801	Sterimol/L: 17.27

Surface and Volume Properties
Accessible surface: 648.462	Positive charged surface: 381.296	Negative charged surface: 267.166	Volume: 378.875
Hydrophobic surface: 596.034	Hydrophilic surface: 52.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.