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PUBCHEM-ZINC03581226

MMsINC code: MMs03016991

Type: Ionized
Formula: C₉H₁₂NO+

SMILES:

O=CC([NH3+])Cc1ccccc1

InChI:

InChI=1/C9H11NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,7,9H,6,10H2/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.201 g/mol	logS: -1.11943	SlogP: 0.03847	Reactive groups: 1

Topological Properties
Globularity: 0.149413	Sterimol/B1: 2.96169	Sterimol/B2: 3.37255	Sterimol/B3: 3.53268
Sterimol/B4: 3.71409	Sterimol/L: 11.6246

Surface and Volume Properties
Accessible surface: 350.184	Positive charged surface: 235.92	Negative charged surface: 114.264	Volume: 161.875
Hydrophobic surface: 241.112	Hydrophilic surface: 109.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03016990
PUBCHEM-ZINC03581226