MMsINC Database Search


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MMsINC code: MMs03727779

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC(\C=C/c1ccccc1)C(N)C

InChI:

InChI=1/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7-/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.794 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.68029	SlogP: 1.4079	Reactive groups: 0

Topological Properties
Globularity: 0.137331	Sterimol/B1: 3.02084	Sterimol/B2: 3.41599	Sterimol/B3: 3.90769
Sterimol/B4: 4.13568	Sterimol/L: 11.7166

Surface and Volume Properties
Accessible surface: 394.004	Positive charged surface: 245.296	Negative charged surface: 148.708	Volume: 189.625
Hydrophobic surface: 277.523	Hydrophilic surface: 116.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03727780
PUBCHEM-ZINC06437305