MMsINC Database Search


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MMsINC code: MMs00657034

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C(=O)NCC)C)c1ccccc1C

InChI:

InChI=1/C12H17NO2/c1-4-13-12(14)10(3)15-11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8437 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.42272	SlogP: 1.89842	Reactive groups: 0

Topological Properties
Globularity: 0.0648828	Sterimol/B1: 2.34567	Sterimol/B2: 4.26681	Sterimol/B3: 4.44998
Sterimol/B4: 4.48737	Sterimol/L: 14.4427

Surface and Volume Properties
Accessible surface: 452.74	Positive charged surface: 299.701	Negative charged surface: 153.04	Volume: 219
Hydrophobic surface: 368.266	Hydrophilic surface: 84.474

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.