MMsINC Database Search


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MMsINC code: MMs02792588

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1cc(ccc1)-c1ccc(cc1)CO

InChI:

InChI=1/C13H11IO/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0576 kcal/mol

Physical Properties
Molecular Weight: 310.134 g/mol	logS: -4.5738	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0142232	Sterimol/B1: 2.32929	Sterimol/B2: 2.43118	Sterimol/B3: 2.82804
Sterimol/B4: 6.54225	Sterimol/L: 14.1107

Surface and Volume Properties
Accessible surface: 450.629	Positive charged surface: 193.296	Negative charged surface: 246.261	Volume: 225.125
Hydrophobic surface: 386.219	Hydrophilic surface: 64.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.