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MMsINC code: MMs01300091

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

OC(=O)c1cc2c([nH]c(c2-c2ccccc2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.656 kcal/mol

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

Topological Properties
Globularity: 0.0747236	Sterimol/B1: 2.47704	Sterimol/B2: 3.37447	Sterimol/B3: 3.60567
Sterimol/B4: 8.86961	Sterimol/L: 15.8644

Surface and Volume Properties
Accessible surface: 547.195	Positive charged surface: 305.035	Negative charged surface: 237.438	Volume: 305.5
Hydrophobic surface: 429.336	Hydrophilic surface: 117.859

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

MMs01300092
ENAMINE-ZINC03188038