MMsINC Database Search


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MMsINC code: MMs00051449

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O1CC1Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H13NO/c1-3-7-14-12(5-1)13-6-2-4-8-15(13)16(14)9-11-10-17-11/h1-8,11H,9-10H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4603 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.70695	SlogP: 3.4597	Reactive groups: 1

Topological Properties
Globularity: 0.0614898	Sterimol/B1: 2.80042	Sterimol/B2: 2.86086	Sterimol/B3: 2.90445
Sterimol/B4: 9.06302	Sterimol/L: 11.4204

Surface and Volume Properties
Accessible surface: 441.7	Positive charged surface: 226.873	Negative charged surface: 203.971	Volume: 229.25
Hydrophobic surface: 421.17	Hydrophilic surface: 20.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.