MMsINC Database Search


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MMsINC code: MMs00047746

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

Oc1cc(O)ccc1C(=O)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2399 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.75337	SlogP: 3.6263	Reactive groups: 0

Topological Properties
Globularity: 0.103575	Sterimol/B1: 2.75495	Sterimol/B2: 3.92653	Sterimol/B3: 4.70265
Sterimol/B4: 4.98734	Sterimol/L: 14.8283

Surface and Volume Properties
Accessible surface: 507.709	Positive charged surface: 306.27	Negative charged surface: 201.439	Volume: 272.625
Hydrophobic surface: 334.945	Hydrophilic surface: 172.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.