MMsINC Database Search


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MMsINC code: MMs02277573

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(C)c1cc(C)c(CC\C(=C/Cc2cc(O)ccc2O)\C)c(C)c1C

InChI:

InChI=1/C22H28O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13,23-24H,7-8,10H2,1-5H3/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.371 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -5.65601	SlogP: 5.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0898336	Sterimol/B1: 2.44377	Sterimol/B2: 3.88326	Sterimol/B3: 5.1031
Sterimol/B4: 7.11736	Sterimol/L: 16.927

Surface and Volume Properties
Accessible surface: 635.307	Positive charged surface: 426.987	Negative charged surface: 208.319	Volume: 358.5
Hydrophobic surface: 529.365	Hydrophilic surface: 105.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.