MMsINC Database Search


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MMsINC code: MMs00599135

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(Cc1ccccc1)C)C

InChI:

InChI=1/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.616 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.92705	SlogP: 1.75367	Reactive groups: 0

Topological Properties
Globularity: 0.170171	Sterimol/B1: 2.50358	Sterimol/B2: 3.22744	Sterimol/B3: 3.64975
Sterimol/B4: 6.55065	Sterimol/L: 10.5127

Surface and Volume Properties
Accessible surface: 403.414	Positive charged surface: 246.724	Negative charged surface: 156.69	Volume: 194.625
Hydrophobic surface: 341.891	Hydrophilic surface: 61.523

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.