MMsINC Database Search


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MMsINC code: MMs00832990

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(C=C(C(OC3CCCCC3)=O)C1=O)cccc2

InChI:

InChI=1/C16H16O4/c17-15(19-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)18/h4-6,9-10,12H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1212 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.6599	SlogP: 2.8649	Reactive groups: 0

Topological Properties
Globularity: 0.0426297	Sterimol/B1: 2.99983	Sterimol/B2: 3.06422	Sterimol/B3: 3.63291
Sterimol/B4: 4.80042	Sterimol/L: 16.5461

Surface and Volume Properties
Accessible surface: 506.763	Positive charged surface: 319.045	Negative charged surface: 187.718	Volume: 257.375
Hydrophobic surface: 421.051	Hydrophilic surface: 85.712

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.