MMsINC Database Search


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MMsINC code: MMs00548196

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)CNC

InChI:

InChI=1/C9H11NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,10-11H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0602 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.09478	SlogP: 0.7943	Reactive groups: 0

Topological Properties
Globularity: 0.0201121	Sterimol/B1: 2.33491	Sterimol/B2: 2.47615	Sterimol/B3: 3.45025
Sterimol/B4: 4.33706	Sterimol/L: 13.0561

Surface and Volume Properties
Accessible surface: 374.834	Positive charged surface: 259.507	Negative charged surface: 115.326	Volume: 166.375
Hydrophobic surface: 263.712	Hydrophilic surface: 111.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.