MMsINC Database Search


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MMsINC code: MMs00745226

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CCOc1ccc(cc1OC)C)c1ccccc1C=O

InChI:

InChI=1/C17H18O4/c1-13-7-8-16(17(11-13)19-2)21-10-9-20-15-6-4-3-5-14(15)12-18/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2334 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.81039	SlogP: 3.27392	Reactive groups: 1

Topological Properties
Globularity: 0.0689131	Sterimol/B1: 3.52307	Sterimol/B2: 3.77644	Sterimol/B3: 4.03456
Sterimol/B4: 5.66864	Sterimol/L: 16.8202

Surface and Volume Properties
Accessible surface: 562.308	Positive charged surface: 383.288	Negative charged surface: 179.02	Volume: 284
Hydrophobic surface: 486.628	Hydrophilic surface: 75.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.