MMsINC Database Search


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MMsINC code: MMs00867377

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

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

InChI:

InChI=1/C14H14O4/c1-2-3-7-10(15)12-13(16)9-6-4-5-8-11(9)18-14(12)17/h4-6,8,16H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7771 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.02559	SlogP: 2.634	Reactive groups: 1

Topological Properties
Globularity: 0.015258	Sterimol/B1: 2.37816	Sterimol/B2: 2.51385	Sterimol/B3: 4.03289
Sterimol/B4: 4.16859	Sterimol/L: 16.021

Surface and Volume Properties
Accessible surface: 458.67	Positive charged surface: 288.221	Negative charged surface: 170.449	Volume: 232.5
Hydrophobic surface: 331.02	Hydrophilic surface: 127.65

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