MMsINC Database Search


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MMsINC code: MMs03715211

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C(C(O)c1ccc(OC)cc1)CC

InChI:

InChI=1/C18H22O3/c1-4-17(13-5-9-15(20-2)10-6-13)18(19)14-7-11-16(21-3)12-8-14/h5-12,17-19H,4H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7113 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.80302	SlogP: 4.0265	Reactive groups: 0

Topological Properties
Globularity: 0.0923476	Sterimol/B1: 2.25758	Sterimol/B2: 2.54298	Sterimol/B3: 5.48169
Sterimol/B4: 5.56292	Sterimol/L: 18.3329

Surface and Volume Properties
Accessible surface: 550.6	Positive charged surface: 388.655	Negative charged surface: 161.945	Volume: 296.25
Hydrophobic surface: 476.46	Hydrophilic surface: 74.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.