MMsINC Database Search


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MMsINC code: MMs00853989

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(C)=C(C)C1=O

InChI:

InChI=1/C15H14O3/c1-7-5-11-13(9(3)10(4)15(16)18-11)14-12(7)8(2)6-17-14/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9877 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -5.19807	SlogP: 3.76204	Reactive groups: 0

Topological Properties
Globularity: 0.0207677	Sterimol/B1: 2.10484	Sterimol/B2: 2.51396	Sterimol/B3: 2.74111
Sterimol/B4: 6.73727	Sterimol/L: 12.7822

Surface and Volume Properties
Accessible surface: 444.918	Positive charged surface: 250.415	Negative charged surface: 188.727	Volume: 231.875
Hydrophobic surface: 383.475	Hydrophilic surface: 61.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.