MMsINC Database Search


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MMsINC code: MMs03701453

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCn1c2cc(ccc2cc1)C(OC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9684 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.79524	SlogP: 3.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0817037	Sterimol/B1: 2.15921	Sterimol/B2: 3.50107	Sterimol/B3: 4.34388
Sterimol/B4: 9.43203	Sterimol/L: 15.8324

Surface and Volume Properties
Accessible surface: 569.874	Positive charged surface: 358.199	Negative charged surface: 205.447	Volume: 292.375
Hydrophobic surface: 506.414	Hydrophilic surface: 63.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.