MMsINC Database Search


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MMsINC code: MMs02329968

Type: Neutral
Formula: C₈H₁₄INO₃

SMILES:

ICC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C8H14INO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6685 kcal/mol

Physical Properties
Molecular Weight: 299.108 g/mol	logS: -3.12664	SlogP: 1.0369	Reactive groups: 1

Topological Properties
Globularity: 0.201823	Sterimol/B1: 2.56188	Sterimol/B2: 3.18493	Sterimol/B3: 4.23564
Sterimol/B4: 6.48457	Sterimol/L: 12.4144

Surface and Volume Properties
Accessible surface: 435.546	Positive charged surface: 227.552	Negative charged surface: 207.994	Volume: 204.75
Hydrophobic surface: 274.59	Hydrophilic surface: 160.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02329969
NCID-ZINC01700124