MMsINC Database Search


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MMsINC code: MMs03523345

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1c2c(C=C(C)C1=O)cc1c(occ1C)c2OC

InChI:

InChI=1/C14H12O4/c1-7-4-9-5-10-8(2)6-17-12(10)13(16-3)11(9)18-14(7)15/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8604 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.44413	SlogP: 3.07212	Reactive groups: 0

Topological Properties
Globularity: 0.0288718	Sterimol/B1: 2.63487	Sterimol/B2: 2.66699	Sterimol/B3: 3.02943
Sterimol/B4: 7.65402	Sterimol/L: 13.0156

Surface and Volume Properties
Accessible surface: 454.436	Positive charged surface: 279.591	Negative charged surface: 168.932	Volume: 226.875
Hydrophobic surface: 382.543	Hydrophilic surface: 71.893

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.