MMsINC Database Search


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MMsINC code: MMs00839130

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2c(cccc2)C(Nc2ccc(OCC)cc2)=CC1=O

InChI:

InChI=1/C17H15NO3/c1-2-20-13-9-7-12(8-10-13)18-15-11-17(19)21-16-6-4-3-5-14(15)16/h3-11,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5834 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.80494	SlogP: 3.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0698826	Sterimol/B1: 2.78636	Sterimol/B2: 4.00883	Sterimol/B3: 4.47149
Sterimol/B4: 5.53199	Sterimol/L: 15.2773

Surface and Volume Properties
Accessible surface: 512.724	Positive charged surface: 307.148	Negative charged surface: 205.576	Volume: 269.75
Hydrophobic surface: 396.928	Hydrophilic surface: 115.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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.