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ENAMINE-ZINC03886173

MMsINC code: MMs01527722

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3581 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.31955	SlogP: 0.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0176914	Sterimol/B1: 2.37305	Sterimol/B2: 2.37511	Sterimol/B3: 3.53201
Sterimol/B4: 4.19407	Sterimol/L: 13.177

Surface and Volume Properties
Accessible surface: 366.135	Positive charged surface: 201.206	Negative charged surface: 164.929	Volume: 161.875
Hydrophobic surface: 254.084	Hydrophilic surface: 112.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01527721
ENAMINE-ZINC03886173