MMsINC Database Search


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MMsINC code: MMs01875381

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1c2cc(OCC(C)=C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C17H18O3/c1-11(2)10-19-12-7-8-14-13-5-3-4-6-15(13)17(18)20-16(14)9-12/h7-9H,1,3-6,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6691 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.61031	SlogP: 3.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0165216	Sterimol/B1: 2.93662	Sterimol/B2: 2.96732	Sterimol/B3: 2.99989
Sterimol/B4: 6.02906	Sterimol/L: 16.6635

Surface and Volume Properties
Accessible surface: 511.106	Positive charged surface: 325.816	Negative charged surface: 185.289	Volume: 268.5
Hydrophobic surface: 404.554	Hydrophilic surface: 106.552

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.