MMsINC Database Search


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MMsINC code: MMs00909838

Type: Neutral
Formula: C₁₃H₁₅IO₂

SMILES:

Ic1ccc(cc1)C1CCC(CC1)C(O)=O

InChI:

InChI=1/C13H15IO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0373 kcal/mol

Physical Properties
Molecular Weight: 330.165 g/mol	logS: -3.93458	SlogP: 3.6496	Reactive groups: 0

Topological Properties
Globularity: 0.150217	Sterimol/B1: 2.53744	Sterimol/B2: 3.47098	Sterimol/B3: 3.83187
Sterimol/B4: 5.47354	Sterimol/L: 13.7709

Surface and Volume Properties
Accessible surface: 453.477	Positive charged surface: 236.954	Negative charged surface: 216.523	Volume: 240.25
Hydrophobic surface: 377.143	Hydrophilic surface: 76.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00909839
CHEMDIV-ZINC03108759