MMsINC Database Search


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MMsINC code: MMs03398777

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(C=C(C(=O)CCC)C1=O)cc1c(occ1)c2

InChI:

InChI=1/C15H12O4/c1-2-3-12(16)11-7-10-6-9-4-5-18-13(9)8-14(10)19-15(11)17/h4-8H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4875 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -5.28162	SlogP: 3.1044	Reactive groups: 1

Topological Properties
Globularity: 0.0112466	Sterimol/B1: 2.42816	Sterimol/B2: 2.5283	Sterimol/B3: 3.94597
Sterimol/B4: 3.96987	Sterimol/L: 16.9598

Surface and Volume Properties
Accessible surface: 473.296	Positive charged surface: 265.081	Negative charged surface: 201.975	Volume: 236.75
Hydrophobic surface: 354.504	Hydrophilic surface: 118.792

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.