MMsINC Database Search


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MMsINC code: MMs02455736

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O(C)c1ccc(C(=O)\C=C/c2ccccc2)c(O)c1CC=C(C)C

InChI:

InChI=1/C21H22O3/c1-15(2)9-11-18-20(24-3)14-12-17(21(18)23)19(22)13-10-16-7-5-4-6-8-16/h4-10,12-14,23H,11H2,1-3H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.67 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.4709	SlogP: 4.80557	Reactive groups: 1

Topological Properties
Globularity: 0.0862967	Sterimol/B1: 2.53457	Sterimol/B2: 3.24939	Sterimol/B3: 4.67877
Sterimol/B4: 8.9696	Sterimol/L: 14.8198

Surface and Volume Properties
Accessible surface: 600.5	Positive charged surface: 401.753	Negative charged surface: 198.748	Volume: 333.375
Hydrophobic surface: 556.083	Hydrophilic surface: 44.417

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

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Ions/Tautomers related molecules: no related molecules available.