MMsINC Database Search


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MMsINC code: MMs00992896

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1cccc1-c1n(Cc2cc(ccc2)C)c(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1176 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.46121	SlogP: 4.15782	Reactive groups: 0

Topological Properties
Globularity: 0.131936	Sterimol/B1: 2.57999	Sterimol/B2: 2.85977	Sterimol/B3: 4.0667
Sterimol/B4: 8.479	Sterimol/L: 13.4279

Surface and Volume Properties
Accessible surface: 520.175	Positive charged surface: 302.471	Negative charged surface: 217.704	Volume: 292.125
Hydrophobic surface: 469.482	Hydrophilic surface: 50.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.