MMsINC Database Search


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MMsINC code: MMs00807099

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCCOC

InChI:

InChI=1/C13H17NO3/c1-3-8-17-12-6-4-5-11(10-12)13(15)14-7-9-16-2/h3-6,10H,1,7-9H2,2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3738 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.22026	SlogP: 1.6276	Reactive groups: 0

Topological Properties
Globularity: 0.0217707	Sterimol/B1: 2.33467	Sterimol/B2: 3.142	Sterimol/B3: 3.42747
Sterimol/B4: 5.33417	Sterimol/L: 17.88

Surface and Volume Properties
Accessible surface: 509.774	Positive charged surface: 352.135	Negative charged surface: 157.639	Volume: 239.375
Hydrophobic surface: 392.387	Hydrophilic surface: 117.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.