MMsINC Database Search


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MMsINC code: MMs03279767

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(C(C(O)c1ccc(cc1)C)c1ccccc1)CC

InChI:

InChI=1/C17H20O2/c1-3-19-17(15-7-5-4-6-8-15)16(18)14-11-9-13(2)10-12-14/h4-12,16-18H,3H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8374 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.86757	SlogP: 3.99722	Reactive groups: 0

Topological Properties
Globularity: 0.116291	Sterimol/B1: 2.14204	Sterimol/B2: 2.66618	Sterimol/B3: 4.38429
Sterimol/B4: 7.70786	Sterimol/L: 15.2225

Surface and Volume Properties
Accessible surface: 518.106	Positive charged surface: 323.577	Negative charged surface: 194.53	Volume: 274.75
Hydrophobic surface: 461.628	Hydrophilic surface: 56.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.