MMsINC Database Search


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MMsINC code: MMs02671938

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1)c1ccc(C(=O)CC)c(O)c1C

InChI:

InChI=1/C17H18O3/c1-3-15(18)14-9-10-16(12(2)17(14)19)20-11-13-7-5-4-6-8-13/h4-10,19H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6625 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.51572	SlogP: 4.13872	Reactive groups: 0

Topological Properties
Globularity: 0.0475824	Sterimol/B1: 2.46664	Sterimol/B2: 3.59436	Sterimol/B3: 3.64313
Sterimol/B4: 6.00611	Sterimol/L: 17.258

Surface and Volume Properties
Accessible surface: 532.493	Positive charged surface: 334.803	Negative charged surface: 197.689	Volume: 272.875
Hydrophobic surface: 445.591	Hydrophilic surface: 86.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.