MMsINC Database Search


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MMsINC code: MMs01223424

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O(C)c1ccc(cc1O)\C=C\1/Cc2c(cccc2)C/1=O

InChI:

InChI=1/C17H14O3/c1-20-16-7-6-11(9-15(16)18)8-13-10-12-4-2-3-5-14(12)17(13)19/h2-9,18H,10H2,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6101 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -3.8454	SlogP: 3.22317	Reactive groups: 1

Topological Properties
Globularity: 0.0283657	Sterimol/B1: 2.52805	Sterimol/B2: 3.63402	Sterimol/B3: 3.70098
Sterimol/B4: 5.18576	Sterimol/L: 16.4512

Surface and Volume Properties
Accessible surface: 499.065	Positive charged surface: 309.356	Negative charged surface: 189.709	Volume: 257.75
Hydrophobic surface: 398.44	Hydrophilic surface: 100.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.