MMsINC Database Search


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MMsINC code: MMs00116312

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)CCn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2922 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.84173	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0419265	Sterimol/B1: 2.8046	Sterimol/B2: 2.94826	Sterimol/B3: 3.57708
Sterimol/B4: 8.03493	Sterimol/L: 13.8589

Surface and Volume Properties
Accessible surface: 490.711	Positive charged surface: 258.78	Negative charged surface: 227.169	Volume: 262.625
Hydrophobic surface: 392.843	Hydrophilic surface: 97.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00116313
ASINEX-ZINC00312117