MMsINC Database Search


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MMsINC code: MMs02636334

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1N2CCc3c2c(CC1)ccc3

InChI:

InChI=1/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4408 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.73064	SlogP: 1.52184	Reactive groups: 0

Topological Properties
Globularity: 0.0800866	Sterimol/B1: 2.43129	Sterimol/B2: 2.86192	Sterimol/B3: 2.89813
Sterimol/B4: 6.81907	Sterimol/L: 9.82335

Surface and Volume Properties
Accessible surface: 356.3	Positive charged surface: 237.27	Negative charged surface: 119.029	Volume: 172.375
Hydrophobic surface: 312.877	Hydrophilic surface: 43.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.