MMsINC Database Search


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MMsINC code: MMs00170725

Type: Neutral
Formula: C₁₅H₁₁IO₄

SMILES:

Ic1ccccc1C(Oc1ccc(cc1OC)C=O)=O

InChI:

InChI=1/C15H11IO4/c1-19-14-8-10(9-17)6-7-13(14)20-15(18)11-4-2-3-5-12(11)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.938 kcal/mol

Physical Properties
Molecular Weight: 382.153 g/mol	logS: -4.54695	SlogP: 3.3315	Reactive groups: 1

Topological Properties
Globularity: 0.0899226	Sterimol/B1: 2.36032	Sterimol/B2: 3.54902	Sterimol/B3: 5.79002
Sterimol/B4: 7.24929	Sterimol/L: 15.3831

Surface and Volume Properties
Accessible surface: 528.896	Positive charged surface: 282.592	Negative charged surface: 246.304	Volume: 271.75
Hydrophobic surface: 447.872	Hydrophilic surface: 81.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.