MMsINC Database Search


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MMsINC code: MMs03278344

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(O)CC)C(C)(C)C

InChI:

InChI=1/C17H28O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,14,18-19H,8H2,1-7H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2095 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -4.73519	SlogP: 4.5261	Reactive groups: 0

Topological Properties
Globularity: 0.166099	Sterimol/B1: 3.20226	Sterimol/B2: 4.05232	Sterimol/B3: 4.97494
Sterimol/B4: 7.08232	Sterimol/L: 12.0849

Surface and Volume Properties
Accessible surface: 518.352	Positive charged surface: 356.922	Negative charged surface: 161.429	Volume: 292.625
Hydrophobic surface: 350.642	Hydrophilic surface: 167.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.