MMsINC Database Search


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MMsINC code: MMs00845726

Type: Neutral
Formula: C₁₄H₁₁IO

SMILES:

Ic1ccc(cc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H11IO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3788 kcal/mol

Physical Properties
Molecular Weight: 322.145 g/mol	logS: -5.11505	SlogP: 4.1608	Reactive groups: 0

Topological Properties
Globularity: 0.00506366	Sterimol/B1: 2.36147	Sterimol/B2: 2.51237	Sterimol/B3: 3.17448
Sterimol/B4: 4.69592	Sterimol/L: 16.1897

Surface and Volume Properties
Accessible surface: 457.405	Positive charged surface: 171.713	Negative charged surface: 275.071	Volume: 238.375
Hydrophobic surface: 416.341	Hydrophilic surface: 41.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.