MMsINC Database Search


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MMsINC code: MMs03077196

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(C)c1ccccc1-c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C15H13NO/c1-17-15-5-3-2-4-13(15)11-6-7-14-12(10-11)8-9-16-14/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8624 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.15154	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0643217	Sterimol/B1: 2.36846	Sterimol/B2: 2.47758	Sterimol/B3: 3.88009
Sterimol/B4: 7.30475	Sterimol/L: 13.654

Surface and Volume Properties
Accessible surface: 448.494	Positive charged surface: 271.735	Negative charged surface: 166.031	Volume: 227.875
Hydrophobic surface: 394.359	Hydrophilic surface: 54.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.