MMsINC Database Search


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MMsINC code: MMs02281853

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1Nc2c3c1cccc3c1CCCCc1c2

InChI:

InChI=1/C15H13NO/c17-15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(16-15)14(11)12/h3,6-8H,1-2,4-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7658 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.46349	SlogP: 3.28424	Reactive groups: 0

Topological Properties
Globularity: 0.0360831	Sterimol/B1: 2.50535	Sterimol/B2: 2.91368	Sterimol/B3: 2.9884
Sterimol/B4: 6.85818	Sterimol/L: 12.408

Surface and Volume Properties
Accessible surface: 414.606	Positive charged surface: 259.605	Negative charged surface: 144.181	Volume: 217.875
Hydrophobic surface: 331.09	Hydrophilic surface: 83.516

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.