MMsINC Database Search


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MMsINC code: MMs03812917

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=CC(NCC)Cc1ccccc1

InChI:

InChI=1/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5914 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.54661	SlogP: 1.40607	Reactive groups: 1

Topological Properties
Globularity: 0.167708	Sterimol/B1: 2.08252	Sterimol/B2: 2.954	Sterimol/B3: 3.69798
Sterimol/B4: 6.90641	Sterimol/L: 10.6658

Surface and Volume Properties
Accessible surface: 396.944	Positive charged surface: 266.41	Negative charged surface: 130.534	Volume: 195.25
Hydrophobic surface: 317.293	Hydrophilic surface: 79.651

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

MMs03812918
PUBCHEM-ZINC06594517