MMsINC Database Search


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MMsINC code: MMs00717952

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1c2c(ccc(OC(C)C)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C17H22O3/c1-5-6-7-13-10-16(18)20-17-12(4)15(19-11(2)3)9-8-14(13)17/h8-11H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0187 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -5.51233	SlogP: 4.27482	Reactive groups: 0

Topological Properties
Globularity: 0.061574	Sterimol/B1: 2.30272	Sterimol/B2: 2.42881	Sterimol/B3: 4.12198
Sterimol/B4: 8.75762	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 542.296	Positive charged surface: 366.066	Negative charged surface: 176.23	Volume: 284.5
Hydrophobic surface: 419.494	Hydrophilic surface: 122.802

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.