MMsINC Database Search


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MMsINC code: MMs03760512

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

Oc1cc(cc(O)c1CCC(CCCC(C)C)C)C

InChI:

InChI=1/C17H28O2/c1-12(2)6-5-7-13(3)8-9-15-16(18)10-14(4)11-17(15)19/h10-13,18-19H,5-9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9797 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -5.93235	SlogP: 4.80119	Reactive groups: 0

Topological Properties
Globularity: 0.0493658	Sterimol/B1: 2.46619	Sterimol/B2: 3.17156	Sterimol/B3: 4.45266
Sterimol/B4: 4.7402	Sterimol/L: 18.3682

Surface and Volume Properties
Accessible surface: 560.611	Positive charged surface: 393.45	Negative charged surface: 167.161	Volume: 300.75
Hydrophobic surface: 429.705	Hydrophilic surface: 130.906

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.