MMsINC Database Search


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MMsINC code: MMs00910036

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)CC)c2ccccc2)C1=O

InChI:

InChI=1/C20H20O4/c1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23/h3-11,14,16,21-22H,2,12H2,1H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.55 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.68681	SlogP: 3.8195	Reactive groups: 0

Topological Properties
Globularity: 0.13877	Sterimol/B1: 2.4384	Sterimol/B2: 3.85593	Sterimol/B3: 4.76138
Sterimol/B4: 8.59284	Sterimol/L: 15.0543

Surface and Volume Properties
Accessible surface: 552.568	Positive charged surface: 349.522	Negative charged surface: 203.046	Volume: 313.375
Hydrophobic surface: 443.382	Hydrophilic surface: 109.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.