MMsINC Database Search


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MMsINC code: MMs02900768

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)c1cc(ccc1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C17H15NO2/c1-20-15-6-4-5-13(9-15)10-18-11-14(12-19)16-7-2-3-8-17(16)18/h2-9,11-12H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1324 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.39318	SlogP: 3.7771	Reactive groups: 1

Topological Properties
Globularity: 0.122584	Sterimol/B1: 2.50482	Sterimol/B2: 3.77922	Sterimol/B3: 4.86382
Sterimol/B4: 6.31278	Sterimol/L: 13.2402

Surface and Volume Properties
Accessible surface: 500.828	Positive charged surface: 303.98	Negative charged surface: 190.728	Volume: 265.625
Hydrophobic surface: 404.744	Hydrophilic surface: 96.084

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.