MMsINC Database Search


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MMsINC code: MMs02373789

Type: Neutral
Formula: C₁₈H₂₃IO₃

SMILES:

Ic1ccccc1CCC(CO)C=1CCC2(OCCO2)CC=1

InChI:

InChI=1/C18H23IO3/c19-17-4-2-1-3-15(17)5-6-16(13-20)14-7-9-18(10-8-14)21-11-12-22-18/h1-4,7,16,20H,5-6,8-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6476 kcal/mol

Physical Properties
Molecular Weight: 414.283 g/mol	logS: -3.28708	SlogP: 3.68567	Reactive groups: 0

Topological Properties
Globularity: 0.104325	Sterimol/B1: 2.20143	Sterimol/B2: 3.33649	Sterimol/B3: 5.28515
Sterimol/B4: 6.81752	Sterimol/L: 16.5839

Surface and Volume Properties
Accessible surface: 578.77	Positive charged surface: 374.759	Negative charged surface: 204.011	Volume: 326
Hydrophobic surface: 510.102	Hydrophilic surface: 68.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.