MMsINC Database Search


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MMsINC code: MMs03379068

Type: Neutral
Formula: C₁₁H₁₉IO

SMILES:

IC1CC2C(OC1(C)C)CCCC2

InChI:

InChI=1/C11H19IO/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8586 kcal/mol

Physical Properties
Molecular Weight: 294.176 g/mol	logS: -3.89218	SlogP: 3.9676	Reactive groups: 0

Topological Properties
Globularity: 0.179393	Sterimol/B1: 2.57062	Sterimol/B2: 3.09754	Sterimol/B3: 4.12626
Sterimol/B4: 5.59025	Sterimol/L: 11.3746

Surface and Volume Properties
Accessible surface: 410.588	Positive charged surface: 261.04	Negative charged surface: 149.548	Volume: 218.75
Hydrophobic surface: 371.242	Hydrophilic surface: 39.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.