MMsINC Database Search


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MMsINC code: MMs02275091

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1c(cc(cc1C)C(O)CCCc1ccccc1)C

InChI:

InChI=1/C18H22O2/c1-13-11-16(12-14(2)18(13)20)17(19)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,17,19-20H,6,9-10H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0389 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.66125	SlogP: 4.16081	Reactive groups: 0

Topological Properties
Globularity: 0.0344779	Sterimol/B1: 2.27738	Sterimol/B2: 3.12615	Sterimol/B3: 3.73761
Sterimol/B4: 7.2856	Sterimol/L: 17.2044

Surface and Volume Properties
Accessible surface: 555.277	Positive charged surface: 353.526	Negative charged surface: 201.751	Volume: 289.25
Hydrophobic surface: 483.387	Hydrophilic surface: 71.89

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

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.