MMsINC Database Search


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MMsINC code: MMs01072087

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=CN1CCCc2c1cccc2

InChI:

InChI=1/C10H11NO/c12-8-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,8H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6434 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.7629	SlogP: 1.59557	Reactive groups: 0

Topological Properties
Globularity: 0.0674095	Sterimol/B1: 2.94401	Sterimol/B2: 2.95802	Sterimol/B3: 3.69125
Sterimol/B4: 5.00085	Sterimol/L: 9.92815

Surface and Volume Properties
Accessible surface: 349.015	Positive charged surface: 227.155	Negative charged surface: 121.86	Volume: 165.625
Hydrophobic surface: 288.679	Hydrophilic surface: 60.336

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.