MMsINC Database Search


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MMsINC code: MMs00703851

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9285 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.34385	SlogP: 3.97967	Reactive groups: 0

Topological Properties
Globularity: 0.0389724	Sterimol/B1: 3.03856	Sterimol/B2: 3.67884	Sterimol/B3: 4.28357
Sterimol/B4: 6.1242	Sterimol/L: 18.7494

Surface and Volume Properties
Accessible surface: 576.498	Positive charged surface: 360.792	Negative charged surface: 215.706	Volume: 296.625
Hydrophobic surface: 439.605	Hydrophilic surface: 136.893

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00703852
CHEMBRIDGE-ZINC02184229