MMsINC Database Search


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MMsINC code: MMs02676831

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(CC)C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-3-9(2)12-11(13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9998 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.3872	SlogP: 2.2149	Reactive groups: 0

Topological Properties
Globularity: 0.10611	Sterimol/B1: 2.32648	Sterimol/B2: 2.45313	Sterimol/B3: 4.49124
Sterimol/B4: 5.59292	Sterimol/L: 12.3624

Surface and Volume Properties
Accessible surface: 404.451	Positive charged surface: 250.924	Negative charged surface: 153.527	Volume: 195.25
Hydrophobic surface: 331.098	Hydrophilic surface: 73.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.