MMsINC Database Search


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MMsINC code: MMs00586720

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)c3ccccc3)C)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C20H18O4/c1-12-13(2)20(22)24-18-11-16(9-10-17(12)18)23-14(3)19(21)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.823 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.59519	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0381248	Sterimol/B1: 2.49745	Sterimol/B2: 3.72314	Sterimol/B3: 4.5482
Sterimol/B4: 6.14992	Sterimol/L: 17.1761

Surface and Volume Properties
Accessible surface: 568.635	Positive charged surface: 309.349	Negative charged surface: 259.286	Volume: 310
Hydrophobic surface: 451.335	Hydrophilic surface: 117.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.