MMsINC Database Search


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MMsINC code: MMs02372920

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1C2C(c3c1cc(O)cc3)COc1cc(OC)c(cc12)CC=C(C)C

InChI:

InChI=1/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.072 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -4.9682	SlogP: 4.61467	Reactive groups: 0

Topological Properties
Globularity: 0.0446645	Sterimol/B1: 2.27205	Sterimol/B2: 3.59063	Sterimol/B3: 4.90307
Sterimol/B4: 5.98735	Sterimol/L: 17.1972

Surface and Volume Properties
Accessible surface: 595.028	Positive charged surface: 425.286	Negative charged surface: 169.743	Volume: 330.5
Hydrophobic surface: 513.679	Hydrophilic surface: 81.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.