MMsINC Database Search


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MMsINC code: MMs03039579

Type: Neutral
Formula: C₁₀H₁₂INO₂

SMILES:

Ic1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C10H12INO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9844 kcal/mol

Physical Properties
Molecular Weight: 305.115 g/mol	logS: -2.7767	SlogP: 1.9496	Reactive groups: 0

Topological Properties
Globularity: 0.151419	Sterimol/B1: 3.39959	Sterimol/B2: 3.58285	Sterimol/B3: 3.75657
Sterimol/B4: 6.02366	Sterimol/L: 13.3494

Surface and Volume Properties
Accessible surface: 446.399	Positive charged surface: 228.984	Negative charged surface: 217.415	Volume: 214.125
Hydrophobic surface: 339.41	Hydrophilic surface: 106.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.