MMsINC Database Search


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MMsINC code: MMs03524608

Type: Neutral
Formula: C₂₃H₂₅O₄P

SMILES:

P(Oc1c(cc(cc1C)C)C)(Oc1c(cccc1C)C)(Oc1ccccc1)=O

InChI:

InChI=1/C23H25O4P/c1-16-14-19(4)23(20(5)15-16)27-28(24,25-21-12-7-6-8-13-21)26-22-17(2)10-9-11-18(22)3/h6-15H,1-5H3/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.116 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -6.08798	SlogP: 5.8034	Reactive groups: 0

Topological Properties
Globularity: 0.230054	Sterimol/B1: 2.35491	Sterimol/B2: 4.06915	Sterimol/B3: 6.4395
Sterimol/B4: 7.24259	Sterimol/L: 15.6904

Surface and Volume Properties
Accessible surface: 610.622	Positive charged surface: 364.62	Negative charged surface: 246.002	Volume: 384.25
Hydrophobic surface: 589.94	Hydrophilic surface: 20.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.