MMsINC Database Search


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MMsINC code: MMs02635843

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

Oc1c(cc(cc1C=O)C1CCCCC1)C(C)(C)C

InChI:

InChI=1/C17H24O2/c1-17(2,3)15-10-13(9-14(11-18)16(15)19)12-7-5-4-6-8-12/h9-12,19H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6759 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.68315	SlogP: 4.5499	Reactive groups: 1

Topological Properties
Globularity: 0.116101	Sterimol/B1: 2.11217	Sterimol/B2: 3.62785	Sterimol/B3: 3.67039
Sterimol/B4: 8.42162	Sterimol/L: 13.5949

Surface and Volume Properties
Accessible surface: 504.809	Positive charged surface: 362.452	Negative charged surface: 142.357	Volume: 278.125
Hydrophobic surface: 367.307	Hydrophilic surface: 137.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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.