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NCID-ZINC00397404

MMsINC code: MMs02215656

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)c1ccccc1NCC

InChI:

InChI=1/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6037 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.47795	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0243776	Sterimol/B1: 2.43083	Sterimol/B2: 2.48078	Sterimol/B3: 4.8402
Sterimol/B4: 4.99867	Sterimol/L: 11.1044

Surface and Volume Properties
Accessible surface: 364.185	Positive charged surface: 234.886	Negative charged surface: 129.299	Volume: 164.375
Hydrophobic surface: 241.944	Hydrophilic surface: 122.241

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

MMs02215657
NCID-ZINC00397404