MMsINC Database Search


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MMsINC code: MMs00326703

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1C(=C\C(=C\c2ccc(OCC)cc2)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H22O3/c1-4-24-20-11-5-16(6-12-20)13-19-14-21(25-22(19)23)18-9-7-17(8-10-18)15(2)3/h5-15H,4H2,1-3H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.972 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -6.97229	SlogP: 5.19	Reactive groups: 0

Topological Properties
Globularity: 0.0197348	Sterimol/B1: 2.49913	Sterimol/B2: 3.40552	Sterimol/B3: 3.52237
Sterimol/B4: 6.22225	Sterimol/L: 21.1899

Surface and Volume Properties
Accessible surface: 637.947	Positive charged surface: 402.347	Negative charged surface: 235.6	Volume: 343.125
Hydrophobic surface: 521.904	Hydrophilic surface: 116.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.