MMsINC Database Search


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MMsINC code: MMs03103922

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(CCN)c1ccccc1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.078 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.28478	SlogP: 1.75257	Reactive groups: 0

Topological Properties
Globularity: 0.107953	Sterimol/B1: 2.097	Sterimol/B2: 2.38676	Sterimol/B3: 3.59647
Sterimol/B4: 8.22581	Sterimol/L: 10.6997

Surface and Volume Properties
Accessible surface: 417.284	Positive charged surface: 291.852	Negative charged surface: 125.432	Volume: 194
Hydrophobic surface: 304.275	Hydrophilic surface: 113.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03103923
PUBCHEM-ZINC04227442