MMsINC Database Search


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MMsINC code: MMs02663033

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1ccccc1OCC)c1cc(ccc1C)C

InChI:

InChI=1/C17H18O3/c1-4-19-15-8-6-5-7-14(15)17(18)20-16-11-12(2)9-10-13(16)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.635 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.51092	SlogP: 3.92134	Reactive groups: 0

Topological Properties
Globularity: 0.158862	Sterimol/B1: 2.07065	Sterimol/B2: 4.28303	Sterimol/B3: 4.61786
Sterimol/B4: 8.80107	Sterimol/L: 13.6002

Surface and Volume Properties
Accessible surface: 539.248	Positive charged surface: 341.046	Negative charged surface: 198.203	Volume: 275.75
Hydrophobic surface: 496.2	Hydrophilic surface: 43.048

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.