MMsINC Database Search


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MMsINC code: MMs03247007

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)\C=C\c1occc1

InChI:

InChI=1/C16H14O3/c1-11-9-13-10-12(4-7-16(13)19-11)15(17)6-5-14-3-2-8-18-14/h2-8,10-11H,9H2,1H3/b6-5+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8575 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.27654	SlogP: 3.49907	Reactive groups: 1

Topological Properties
Globularity: 0.0247567	Sterimol/B1: 2.06079	Sterimol/B2: 3.70319	Sterimol/B3: 4.18252
Sterimol/B4: 4.54528	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 501.816	Positive charged surface: 274.934	Negative charged surface: 226.882	Volume: 249.125
Hydrophobic surface: 419.45	Hydrophilic surface: 82.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.