MMsINC Database Search


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MMsINC code: MMs03214973

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C)c1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC=C(C)C

InChI:

InChI=1/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.249 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.10895	SlogP: 4.51117	Reactive groups: 1

Topological Properties
Globularity: 0.0383451	Sterimol/B1: 2.37951	Sterimol/B2: 2.39098	Sterimol/B3: 4.74587
Sterimol/B4: 8.61345	Sterimol/L: 18.2561

Surface and Volume Properties
Accessible surface: 626.039	Positive charged surface: 401.157	Negative charged surface: 224.882	Volume: 342.125
Hydrophobic surface: 510.79	Hydrophilic surface: 115.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.