MMsINC Database Search


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MMsINC code: MMs02257508

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC1CC1

InChI:

InChI=1/C15H19NO4/c1-18-12-8-10(9-13(19-2)15(12)20-3)4-7-14(17)16-11-5-6-11/h4,7-9,11H,5-6H2,1-3H3,(H,16,17)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6997 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.74035	SlogP: 2.0042	Reactive groups: 0

Topological Properties
Globularity: 0.0260912	Sterimol/B1: 2.03151	Sterimol/B2: 2.64082	Sterimol/B3: 3.1209
Sterimol/B4: 9.16007	Sterimol/L: 16.5004

Surface and Volume Properties
Accessible surface: 564.212	Positive charged surface: 424.14	Negative charged surface: 140.072	Volume: 275.75
Hydrophobic surface: 446.985	Hydrophilic surface: 117.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.