MMsINC Database Search


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MMsINC code: MMs02849802

Type: Neutral
Formula: C₂₁H₂₁O₄P

SMILES:

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

InChI:

InChI=1/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5308 kcal/mol

Physical Properties
Molecular Weight: 368.369 g/mol	logS: -6.16309	SlogP: 5.3847	Reactive groups: 0

Topological Properties
Globularity: 0.177956	Sterimol/B1: 1.969	Sterimol/B2: 5.91991	Sterimol/B3: 6.11783
Sterimol/B4: 7.07565	Sterimol/L: 14.2809

Surface and Volume Properties
Accessible surface: 598.471	Positive charged surface: 358.756	Negative charged surface: 239.715	Volume: 355.625
Hydrophobic surface: 549.709	Hydrophilic surface: 48.762

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.