MMsINC Database Search


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MMsINC code: MMs02991576

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(NC(C(C)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C13H17NO2/c1-9(2)12(10(3)15)14-13(16)11-7-5-4-6-8-11/h4-9,12H,1-3H3,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9537 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.60047	SlogP: 2.03	Reactive groups: 0

Topological Properties
Globularity: 0.14352	Sterimol/B1: 2.18807	Sterimol/B2: 4.03989	Sterimol/B3: 4.49197
Sterimol/B4: 5.53644	Sterimol/L: 13.29

Surface and Volume Properties
Accessible surface: 445.305	Positive charged surface: 258.412	Negative charged surface: 186.893	Volume: 227
Hydrophobic surface: 355.415	Hydrophilic surface: 89.89

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.