MMsINC Database Search


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MMsINC code: MMs02284084

Type: Neutral
Formula: C₂₂H₂₁OP

SMILES:

P1(=O)(C(CCC1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21OP/c23-24(20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)16-17-22(24)19-12-6-2-7-13-19/h1-15,21-22H,16-17H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.64 kcal/mol

Physical Properties
Molecular Weight: 332.383 g/mol	logS: -5.0143	SlogP: 5.0722	Reactive groups: 0

Topological Properties
Globularity: 0.181177	Sterimol/B1: 3.35888	Sterimol/B2: 4.20878	Sterimol/B3: 4.27123
Sterimol/B4: 6.68673	Sterimol/L: 15.2938

Surface and Volume Properties
Accessible surface: 561.269	Positive charged surface: 336.202	Negative charged surface: 225.067	Volume: 337.625
Hydrophobic surface: 545.316	Hydrophilic surface: 15.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.