MMsINC Database Search


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MMsINC code: MMs02668231

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC1(N(CCC)C(=O)c2c1cccc2)C

InChI:

InChI=1/C12H15NO2/c1-3-8-13-11(14)9-6-4-5-7-10(9)12(13,2)15/h4-7,15H,3,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5953 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.25703	SlogP: 2.0289	Reactive groups: 0

Topological Properties
Globularity: 0.0835697	Sterimol/B1: 2.84784	Sterimol/B2: 3.7333	Sterimol/B3: 3.9832
Sterimol/B4: 4.45138	Sterimol/L: 12.7368

Surface and Volume Properties
Accessible surface: 412.552	Positive charged surface: 255.669	Negative charged surface: 156.883	Volume: 209
Hydrophobic surface: 300.112	Hydrophilic surface: 112.44

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: no related molecules available.