MMsINC Database Search


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MMsINC code: MMs03461616

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1ccc(cc1O\C=C\C=C/C=C=C)C=O

InChI:

InChI=1/C15H14O3/c1-3-4-5-6-7-10-18-15-11-13(12-16)8-9-14(15)17-2/h4-12H,1H2,2H3/b6-5-,10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8971 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.50214	SlogP: 3.2975	Reactive groups: 1

Topological Properties
Globularity: 0.00664649	Sterimol/B1: 2.35432	Sterimol/B2: 2.48423	Sterimol/B3: 2.48955
Sterimol/B4: 8.61826	Sterimol/L: 16.1355

Surface and Volume Properties
Accessible surface: 521.404	Positive charged surface: 294.453	Negative charged surface: 226.951	Volume: 248.375
Hydrophobic surface: 408.433	Hydrophilic surface: 112.971

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.