MMsINC Database Search


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MMsINC code: MMs03246908

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1ccccc1C(C)(C)C)(Oc1ccccc1)(Oc1ccccc1)=O

InChI:

InChI=1/C22H23O4P/c1-22(2,3)20-16-10-11-17-21(20)26-27(23,24-18-12-6-4-7-13-18)25-19-14-8-5-9-15-19/h4-17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.044 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.67831	SlogP: 5.5588	Reactive groups: 0

Topological Properties
Globularity: 0.304684	Sterimol/B1: 2.91723	Sterimol/B2: 5.96143	Sterimol/B3: 7.06468
Sterimol/B4: 7.19523	Sterimol/L: 12.9522

Surface and Volume Properties
Accessible surface: 623.232	Positive charged surface: 356.589	Negative charged surface: 266.642	Volume: 370.5
Hydrophobic surface: 570.32	Hydrophilic surface: 52.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.