MMsINC Database Search


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MMsINC code: MMs00093426

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H17NO3/c1-12-15-5-3-4-6-16(15)22-17(12)18(20)19-11-13-7-9-14(21-2)10-8-13/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3444 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.10801	SlogP: 3.94622	Reactive groups: 0

Topological Properties
Globularity: 0.0434169	Sterimol/B1: 2.17842	Sterimol/B2: 3.06636	Sterimol/B3: 4.39965
Sterimol/B4: 7.72331	Sterimol/L: 17.7371

Surface and Volume Properties
Accessible surface: 563.97	Positive charged surface: 363.382	Negative charged surface: 194.66	Volume: 290.125
Hydrophobic surface: 500.993	Hydrophilic surface: 62.977

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.