MMsINC Database Search


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MMsINC code: MMs00521884

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1C2=C(C(CC1=O)c1ccc(cc1)C(C)C)C(Oc1c2cccc1)=O

InChI:

InChI=1/C21H18O4/c1-12(2)13-7-9-14(10-8-13)16-11-18(22)25-20-15-5-3-4-6-17(15)24-21(23)19(16)20/h3-10,12,16H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0742 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.81357	SlogP: 4.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0821857	Sterimol/B1: 2.67005	Sterimol/B2: 3.3623	Sterimol/B3: 4.11664
Sterimol/B4: 8.16322	Sterimol/L: 16.1664

Surface and Volume Properties
Accessible surface: 563.597	Positive charged surface: 337.728	Negative charged surface: 225.87	Volume: 315.75
Hydrophobic surface: 424.002	Hydrophilic surface: 139.595

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

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.