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PUBCHEM-ZINC03581226

MMsINC code: MMs03016990

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=CC(N)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.14382	SlogP: 0.75527	Reactive groups: 1

Topological Properties
Globularity: 0.0998699	Sterimol/B1: 2.74844	Sterimol/B2: 3.33886	Sterimol/B3: 3.54349
Sterimol/B4: 3.89016	Sterimol/L: 11.5257

Surface and Volume Properties
Accessible surface: 348.915	Positive charged surface: 218.911	Negative charged surface: 130.004	Volume: 157
Hydrophobic surface: 246.401	Hydrophilic surface: 102.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03016991
PUBCHEM-ZINC03581226