MMsINC Database Search


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MMsINC code: MMs00025768

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(Cc1ccccc1)C1CCCC1N

InChI:

InChI=1/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0623 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.94659	SlogP: 2.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0698938	Sterimol/B1: 2.67582	Sterimol/B2: 3.7153	Sterimol/B3: 3.83073
Sterimol/B4: 4.14209	Sterimol/L: 13.2784

Surface and Volume Properties
Accessible surface: 436.321	Positive charged surface: 301.837	Negative charged surface: 134.484	Volume: 209
Hydrophobic surface: 371.158	Hydrophilic surface: 65.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00025769
ALFAAESAR-ZINC05239764