MMsINC Database Search


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MMsINC code: MMs02428768

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=CN1CCCc2cc(ccc12)C

InChI:

InChI=1/C11H13NO/c1-9-4-5-11-10(7-9)3-2-6-12(11)8-13/h4-5,7-8H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2644 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.23682	SlogP: 1.90399	Reactive groups: 0

Topological Properties
Globularity: 0.0507552	Sterimol/B1: 2.94595	Sterimol/B2: 2.95475	Sterimol/B3: 3.87937
Sterimol/B4: 4.65873	Sterimol/L: 11.0322

Surface and Volume Properties
Accessible surface: 373.589	Positive charged surface: 249.549	Negative charged surface: 124.04	Volume: 181.875
Hydrophobic surface: 314.732	Hydrophilic surface: 58.857

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.