MMsINC Database Search


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MMsINC code: MMs02401529

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(NCc1ccccc1)C(C)C

InChI:

InChI=1/C12H17NO2/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2928 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.85197	SlogP: 2.1518	Reactive groups: 0

Topological Properties
Globularity: 0.110734	Sterimol/B1: 2.86054	Sterimol/B2: 3.10065	Sterimol/B3: 4.01757
Sterimol/B4: 4.82503	Sterimol/L: 13.2814

Surface and Volume Properties
Accessible surface: 434.933	Positive charged surface: 281.131	Negative charged surface: 153.802	Volume: 216.75
Hydrophobic surface: 315.348	Hydrophilic surface: 119.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.