MMsINC Database Search


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MMsINC code: MMs00609576

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C(=O)COc1ccc(cc1)CC)c1ccc(OC)cc1

InChI:

InChI=1/C17H18O4/c1-3-13-4-6-15(7-5-13)20-12-17(18)21-16-10-8-14(19-2)9-11-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4463 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.61528	SlogP: 3.24197	Reactive groups: 0

Topological Properties
Globularity: 0.0350084	Sterimol/B1: 2.3229	Sterimol/B2: 3.1529	Sterimol/B3: 3.82514
Sterimol/B4: 5.07571	Sterimol/L: 20.2134

Surface and Volume Properties
Accessible surface: 569.174	Positive charged surface: 371.819	Negative charged surface: 197.355	Volume: 282.5
Hydrophobic surface: 490.569	Hydrophilic surface: 78.605

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.