MMsINC Database Search


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MMsINC code: MMs01432331

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H17NO3/c1-21-14-7-9-15(10-8-14)22-18(20)11-6-13-12-19-17-5-3-2-4-16(13)17/h2-5,7-10,12,19H,6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4772 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.78261	SlogP: 3.71467	Reactive groups: 0

Topological Properties
Globularity: 0.0194186	Sterimol/B1: 2.69973	Sterimol/B2: 3.19615	Sterimol/B3: 4.56332
Sterimol/B4: 4.77275	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 569.031	Positive charged surface: 356.297	Negative charged surface: 207.347	Volume: 289.875
Hydrophobic surface: 478.132	Hydrophilic surface: 90.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.