MMsINC Database Search


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MMsINC code: MMs00716915

Type: Neutral
Formula: C₁₄H₁₈INO

SMILES:

Ic1ccc(NC(=O)\C=C\CCCCC)cc1

InChI:

InChI=1/C14H18INO/c1-2-3-4-5-6-7-14(17)16-13-10-8-12(15)9-11-13/h6-11H,2-5H2,1H3,(H,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9448 kcal/mol

Physical Properties
Molecular Weight: 343.208 g/mol	logS: -5.466	SlogP: 4.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0203948	Sterimol/B1: 2.47411	Sterimol/B2: 3.70754	Sterimol/B3: 3.91517
Sterimol/B4: 3.92097	Sterimol/L: 19.9109

Surface and Volume Properties
Accessible surface: 554.272	Positive charged surface: 306.458	Negative charged surface: 247.814	Volume: 272.5
Hydrophobic surface: 475.951	Hydrophilic surface: 78.321

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.