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MMsINC code: MMs00866809

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

OC(=O)c1c2[nH]c(c(c2ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.367 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -6.46574	SlogP: 5.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0848345	Sterimol/B1: 2.23954	Sterimol/B2: 3.36689	Sterimol/B3: 3.53635
Sterimol/B4: 9.10453	Sterimol/L: 13.3957

Surface and Volume Properties
Accessible surface: 544.334	Positive charged surface: 305.225	Negative charged surface: 234.387	Volume: 307.25
Hydrophobic surface: 440.567	Hydrophilic surface: 103.767

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00866810
CHEMDIV-ZINC01506669