MMsINC Database Search


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MMsINC code: MMs02223719

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CC(O)COc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20O3/c1-13-3-7-16(8-4-13)19-11-15(18)12-20-17-9-5-14(2)6-10-17/h3-10,15,18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9397 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.02528	SlogP: 3.12214	Reactive groups: 0

Topological Properties
Globularity: 0.0135252	Sterimol/B1: 2.50449	Sterimol/B2: 2.5862	Sterimol/B3: 3.36525
Sterimol/B4: 5.34004	Sterimol/L: 19.2302

Surface and Volume Properties
Accessible surface: 569.489	Positive charged surface: 350.742	Negative charged surface: 218.746	Volume: 282.625
Hydrophobic surface: 512.08	Hydrophilic surface: 57.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.