MMsINC Database Search


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MMsINC code: MMs02396785

Type: Neutral
Formula: C₂₂H₃₀O₅

SMILES:

OC(C(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(O)C(O)C(O)CO

InChI:

InChI=1/C22H30O5/c1-12-5-7-16(9-14(12)3)19(17-8-6-13(2)15(4)10-17)21(26)22(27)20(25)18(24)11-23/h5-10,18-27H,11H2,1-4H3/t18-,20-,21+,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.078 kcal/mol

Physical Properties
Molecular Weight: 374.477 g/mol	logS: -3.94535	SlogP: 1.48808	Reactive groups: 0

Topological Properties
Globularity: 0.156458	Sterimol/B1: 2.05848	Sterimol/B2: 3.1447	Sterimol/B3: 5.21068
Sterimol/B4: 10.1583	Sterimol/L: 16.6575

Surface and Volume Properties
Accessible surface: 653.085	Positive charged surface: 434.045	Negative charged surface: 219.041	Volume: 376.25
Hydrophobic surface: 498.924	Hydrophilic surface: 154.161

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.