MMsINC Database Search


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MMsINC code: MMs00589102

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OC(=O)C)cc(c2)C

InChI:

InChI=1/C16H16O4/c1-9-7-13(19-10(2)17)15-11-5-3-4-6-12(11)16(18)20-14(15)8-9/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8142 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.87419	SlogP: 3.16692	Reactive groups: 0

Topological Properties
Globularity: 0.0606548	Sterimol/B1: 3.11779	Sterimol/B2: 3.48221	Sterimol/B3: 5.20109
Sterimol/B4: 6.54508	Sterimol/L: 13.0628

Surface and Volume Properties
Accessible surface: 468.515	Positive charged surface: 290.848	Negative charged surface: 177.667	Volume: 254.75
Hydrophobic surface: 379.217	Hydrophilic surface: 89.298

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.