MMsINC Database Search


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MMsINC code: MMs02687327

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C12H17NO2/c1-10(13-12(14)15-2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0401 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.19828	SlogP: 2.36367	Reactive groups: 0

Topological Properties
Globularity: 0.0800428	Sterimol/B1: 2.37487	Sterimol/B2: 2.54983	Sterimol/B3: 4.15313
Sterimol/B4: 6.45277	Sterimol/L: 14.7672

Surface and Volume Properties
Accessible surface: 458.452	Positive charged surface: 315.622	Negative charged surface: 142.83	Volume: 219
Hydrophobic surface: 382.934	Hydrophilic surface: 75.518

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.