MMsINC Database Search


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MMsINC code: MMs00010561

Type: Neutral
Formula: C₂₁H₂₁O₃P

SMILES:

P(Oc1ccc(cc1)C)(Oc1ccc(cc1)C)Oc1ccc(cc1)C

InChI:

InChI=1/C21H21O3P/c1-16-4-10-19(11-5-16)22-25(23-20-12-6-17(2)7-13-20)24-21-14-8-18(3)9-15-21/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5681 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -6.54342	SlogP: 6.37556	Reactive groups: 1

Topological Properties
Globularity: 0.128703	Sterimol/B1: 2.526	Sterimol/B2: 4.068	Sterimol/B3: 4.66842
Sterimol/B4: 10.4869	Sterimol/L: 15.304

Surface and Volume Properties
Accessible surface: 640.894	Positive charged surface: 378.396	Negative charged surface: 262.498	Volume: 349.75
Hydrophobic surface: 636.285	Hydrophilic surface: 4.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.