MMsINC Database Search


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MMsINC code: MMs02685251

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

Oc1ccccc1NC=1CC(CC(=O)C=1C(=O)C)(C)C

InChI:

InChI=1/C16H19NO3/c1-10(18)15-12(8-16(2,3)9-14(15)20)17-11-6-4-5-7-13(11)19/h4-7,17,19H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.944 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.2153	SlogP: 3.0363	Reactive groups: 1

Topological Properties
Globularity: 0.190624	Sterimol/B1: 2.3247	Sterimol/B2: 3.28367	Sterimol/B3: 4.57016
Sterimol/B4: 8.51906	Sterimol/L: 12.3096

Surface and Volume Properties
Accessible surface: 490.444	Positive charged surface: 309.791	Negative charged surface: 180.654	Volume: 266.375
Hydrophobic surface: 354.077	Hydrophilic surface: 136.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.