MMsINC Database Search


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MMsINC code: MMs02271118

Type: Neutral
Formula: C₁₈H₂₂INO₅

SMILES:

Ic1cc2OCOc2cc1COC(CNC(OC)=O)C=1CCCCC=1

InChI:

InChI=1/C18H22INO5/c1-22-18(21)20-9-17(12-5-3-2-4-6-12)23-10-13-7-15-16(8-14(13)19)25-11-24-15/h5,7-8,17H,2-4,6,9-11H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9163 kcal/mol

Physical Properties
Molecular Weight: 459.28 g/mol	logS: -4.46907	SlogP: 4.0279	Reactive groups: 0

Topological Properties
Globularity: 0.176145	Sterimol/B1: 2.1824	Sterimol/B2: 4.16312	Sterimol/B3: 5.86272
Sterimol/B4: 11.2608	Sterimol/L: 14.3591

Surface and Volume Properties
Accessible surface: 649.494	Positive charged surface: 426.458	Negative charged surface: 223.036	Volume: 351.875
Hydrophobic surface: 524.641	Hydrophilic surface: 124.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.