MMsINC Database Search


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MMsINC code: MMs00459373

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

OC1(CCCC)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O

InChI:

InChI=1/C19H17NO3/c1-2-3-11-19(23)17(21)14-9-6-8-13-12-7-4-5-10-15(12)20(16(13)14)18(19)22/h4-10,23H,2-3,11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1833 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.61341	SlogP: 3.5523	Reactive groups: 0

Topological Properties
Globularity: 0.120879	Sterimol/B1: 2.42468	Sterimol/B2: 4.47612	Sterimol/B3: 5.58891
Sterimol/B4: 6.04519	Sterimol/L: 15.03

Surface and Volume Properties
Accessible surface: 529.385	Positive charged surface: 293.214	Negative charged surface: 224.128	Volume: 292.875
Hydrophobic surface: 415.478	Hydrophilic surface: 113.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.