MMsINC Database Search


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MMsINC code: MMs00141340

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)CCc1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2674 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.26791	SlogP: 3.66977	Reactive groups: 0

Topological Properties
Globularity: 0.110386	Sterimol/B1: 3.15789	Sterimol/B2: 3.36282	Sterimol/B3: 3.39409
Sterimol/B4: 8.00189	Sterimol/L: 13.8407

Surface and Volume Properties
Accessible surface: 498.754	Positive charged surface: 272.581	Negative charged surface: 226.173	Volume: 265
Hydrophobic surface: 397.788	Hydrophilic surface: 100.966

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

MMs00141341
ASINEX-ZINC00617243