MMsINC Database Search


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MMsINC code: MMs00045207

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(c1ccccc1)c1ncc(cc1)CO

InChI:

InChI=1/C12H11NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.869 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -1.99173	SlogP: 2.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0811549	Sterimol/B1: 2.60613	Sterimol/B2: 3.12714	Sterimol/B3: 3.5765
Sterimol/B4: 5.12382	Sterimol/L: 13.2489

Surface and Volume Properties
Accessible surface: 422.257	Positive charged surface: 272.636	Negative charged surface: 149.621	Volume: 199.125
Hydrophobic surface: 351.853	Hydrophilic surface: 70.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.