MMsINC Database Search


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MMsINC code: MMs00619710

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC1CC1

InChI:

InChI=1/C14H17NO3/c1-17-12-7-3-10(9-13(12)18-2)4-8-14(16)15-11-5-6-11/h3-4,7-9,11H,5-6H2,1-2H3,(H,15,16)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5405 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.68997	SlogP: 1.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0175278	Sterimol/B1: 1.969	Sterimol/B2: 2.72562	Sterimol/B3: 2.91718
Sterimol/B4: 7.58862	Sterimol/L: 16.0919

Surface and Volume Properties
Accessible surface: 522.896	Positive charged surface: 367.664	Negative charged surface: 155.233	Volume: 249
Hydrophobic surface: 408.831	Hydrophilic surface: 114.065

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.