MMsINC Database Search


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MMsINC code: MMs02125315

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2c(cccc2-c2ccccc2)C(=O)C=C1N1CCOCC1

InChI:

InChI=1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.191 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.4523	SlogP: 3.1023	Reactive groups: 1

Topological Properties
Globularity: 0.0803604	Sterimol/B1: 2.56284	Sterimol/B2: 3.18913	Sterimol/B3: 3.26888
Sterimol/B4: 9.84493	Sterimol/L: 12.6381

Surface and Volume Properties
Accessible surface: 525.345	Positive charged surface: 339.008	Negative charged surface: 182.251	Volume: 294.5
Hydrophobic surface: 458.38	Hydrophilic surface: 66.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.