MMsINC Database Search


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MMsINC code: MMs02989725

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C/1\C=C(C(C)C)C(=O)C=C\1C

InChI:

InChI=1/C18H19NO3/c1-11(2)15-10-16(12(3)8-17(15)20)19-18(21)13-6-5-7-14(9-13)22-4/h5-11H,1-4H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.652 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.77842	SlogP: 3.3878	Reactive groups: 1

Topological Properties
Globularity: 0.0745079	Sterimol/B1: 2.31448	Sterimol/B2: 3.18043	Sterimol/B3: 4.48378
Sterimol/B4: 6.30353	Sterimol/L: 17.0759

Surface and Volume Properties
Accessible surface: 541.153	Positive charged surface: 338.043	Negative charged surface: 203.11	Volume: 292.625
Hydrophobic surface: 414.413	Hydrophilic surface: 126.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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.