MMsINC Database Search


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MMsINC code: MMs00842143

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C1NCC(C1)c1ccccc1

InChI:

InChI=1/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4636 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.4978	SlogP: 1.2901	Reactive groups: 0

Topological Properties
Globularity: 0.153459	Sterimol/B1: 3.46169	Sterimol/B2: 3.49637	Sterimol/B3: 3.53697
Sterimol/B4: 4.24606	Sterimol/L: 11.4835

Surface and Volume Properties
Accessible surface: 356.956	Positive charged surface: 221.425	Negative charged surface: 135.531	Volume: 163.875
Hydrophobic surface: 271.555	Hydrophilic surface: 85.401

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.