MMsINC Database Search


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MMsINC code: MMs03113311

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)\C=C\c1ccoc1

InChI:

InChI=1/C16H14O3/c1-11-8-14-9-13(3-5-16(14)19-11)15(17)4-2-12-6-7-18-10-12/h2-7,9-11H,8H2,1H3/b4-2+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5753 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.12362	SlogP: 3.49907	Reactive groups: 1

Topological Properties
Globularity: 0.0255288	Sterimol/B1: 2.06143	Sterimol/B2: 3.7687	Sterimol/B3: 4.19535
Sterimol/B4: 4.44494	Sterimol/L: 16.7219

Surface and Volume Properties
Accessible surface: 495.678	Positive charged surface: 251.606	Negative charged surface: 244.073	Volume: 250.125
Hydrophobic surface: 407.094	Hydrophilic surface: 88.584

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.