MMsINC Database Search


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MMsINC code: MMs02671266

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7325 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.94487	SlogP: 3.39396	Reactive groups: 0

Topological Properties
Globularity: 0.11191	Sterimol/B1: 2.30806	Sterimol/B2: 4.09734	Sterimol/B3: 4.17355
Sterimol/B4: 7.05791	Sterimol/L: 14.8146

Surface and Volume Properties
Accessible surface: 514.157	Positive charged surface: 316.871	Negative charged surface: 197.286	Volume: 271.125
Hydrophobic surface: 393.791	Hydrophilic surface: 120.366

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.