MMsINC Database Search


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MMsINC code: MMs00787780

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)c1cc(OCC)ccc1

InChI:

InChI=1/C17H15NO3/c1-3-20-13-6-4-5-12(10-13)16-18-15-8-7-11(2)9-14(15)17(19)21-16/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9167 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -5.36667	SlogP: 3.64242	Reactive groups: 0

Topological Properties
Globularity: 0.00824951	Sterimol/B1: 2.43992	Sterimol/B2: 2.66763	Sterimol/B3: 3.07788
Sterimol/B4: 6.32233	Sterimol/L: 18.0628

Surface and Volume Properties
Accessible surface: 533.521	Positive charged surface: 320.166	Negative charged surface: 213.354	Volume: 272.375
Hydrophobic surface: 432.072	Hydrophilic surface: 101.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.