MMsINC Database Search


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MMsINC code: MMs02147206

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1Nc2c3C1CCCc3ccc2

InChI:

InChI=1/C11H11NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h2,4,6,8H,1,3,5H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7451 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.85971	SlogP: 2.05857	Reactive groups: 0

Topological Properties
Globularity: 0.110676	Sterimol/B1: 2.86938	Sterimol/B2: 3.23085	Sterimol/B3: 3.3624
Sterimol/B4: 6.15626	Sterimol/L: 9.6269

Surface and Volume Properties
Accessible surface: 350.952	Positive charged surface: 229.001	Negative charged surface: 121.951	Volume: 168.375
Hydrophobic surface: 274.002	Hydrophilic surface: 76.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.