MMsINC Database Search


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MMsINC code: MMs02792595

Type: Neutral
Formula: C₁₃H₁₁IO

SMILES:

Ic1ccc(cc1)-c1ccc(cc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4464 kcal/mol

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

Topological Properties
Globularity: 0.0139073	Sterimol/B1: 2.12038	Sterimol/B2: 2.42786	Sterimol/B3: 3.0343
Sterimol/B4: 4.82714	Sterimol/L: 15.7692

Surface and Volume Properties
Accessible surface: 450.982	Positive charged surface: 192.958	Negative charged surface: 246.953	Volume: 224.875
Hydrophobic surface: 387.016	Hydrophilic surface: 63.966

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.