MMsINC Database Search


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MMsINC code: MMs02604570

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(=O)C)c(nc12)C

InChI:

InChI=1/C17H15NO3/c1-8-5-9(2)16-13(6-8)15(20)14-7-12(11(4)19)10(3)18-17(14)21-16/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.934 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.31981	SlogP: 3.54616	Reactive groups: 0

Topological Properties
Globularity: 0.0158606	Sterimol/B1: 2.54642	Sterimol/B2: 2.64298	Sterimol/B3: 2.85633
Sterimol/B4: 6.43285	Sterimol/L: 14.8174

Surface and Volume Properties
Accessible surface: 505.469	Positive charged surface: 304.327	Negative charged surface: 201.142	Volume: 268.875
Hydrophobic surface: 415.051	Hydrophilic surface: 90.418

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.