MMsINC Database Search


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MMsINC code: MMs02747040

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

o1c(ncc1COC(=O)\C=C\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H15NO3/c21-18(12-11-15-7-3-1-4-8-15)22-14-17-13-20-19(23-17)16-9-5-2-6-10-16/h1-13H,14H2/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8768 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.69344	SlogP: 4.3646	Reactive groups: 0

Topological Properties
Globularity: 0.0408099	Sterimol/B1: 2.69898	Sterimol/B2: 3.27261	Sterimol/B3: 4.30654
Sterimol/B4: 6.35985	Sterimol/L: 19.6017

Surface and Volume Properties
Accessible surface: 606.136	Positive charged surface: 333.246	Negative charged surface: 272.89	Volume: 299.25
Hydrophobic surface: 524.47	Hydrophilic surface: 81.666

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.