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ENAMINE-ZINC03886173

MMsINC code: MMs01527721

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)CCNc1ccccc1

InChI:

InChI=1/C9H11NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.0591	SlogP: 1.5732	Reactive groups: 0

Topological Properties
Globularity: 0.0153473	Sterimol/B1: 2.37429	Sterimol/B2: 2.37641	Sterimol/B3: 3.45029
Sterimol/B4: 4.36226	Sterimol/L: 13.2886

Surface and Volume Properties
Accessible surface: 374.084	Positive charged surface: 224.139	Negative charged surface: 149.945	Volume: 164.375
Hydrophobic surface: 257.671	Hydrophilic surface: 116.413

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01527722
ENAMINE-ZINC03886173