MMsINC Database Search


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MMsINC code: MMs02241859

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)CCc1c2c([nH]c1-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4084 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.98275	SlogP: 3.85207	Reactive groups: 0

Topological Properties
Globularity: 0.106087	Sterimol/B1: 2.94625	Sterimol/B2: 3.32269	Sterimol/B3: 3.35214
Sterimol/B4: 8.10781	Sterimol/L: 13.8184

Surface and Volume Properties
Accessible surface: 496.3	Positive charged surface: 279.736	Negative charged surface: 211.92	Volume: 263.375
Hydrophobic surface: 375.709	Hydrophilic surface: 120.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02241860
NCID-ZINC01585502