MMsINC Database Search


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MMsINC code: MMs00589782

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5299 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.47	SlogP: 3.8078	Reactive groups: 1

Topological Properties
Globularity: 0.120401	Sterimol/B1: 2.76279	Sterimol/B2: 3.46283	Sterimol/B3: 5.59792
Sterimol/B4: 5.65747	Sterimol/L: 15.8839

Surface and Volume Properties
Accessible surface: 561.193	Positive charged surface: 351.486	Negative charged surface: 204.135	Volume: 290.875
Hydrophobic surface: 467.951	Hydrophilic surface: 93.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.