MMsINC Database Search


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MMsINC code: MMs02694548

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C(=O)COc1ccc(OC)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20O4/c1-13(2)14-4-6-17(7-5-14)22-18(19)12-21-16-10-8-15(20-3)9-11-16/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4589 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -5.1305	SlogP: 3.803	Reactive groups: 0

Topological Properties
Globularity: 0.0261968	Sterimol/B1: 2.19906	Sterimol/B2: 3.50546	Sterimol/B3: 3.57487
Sterimol/B4: 5.29939	Sterimol/L: 20.5498

Surface and Volume Properties
Accessible surface: 588.575	Positive charged surface: 390.184	Negative charged surface: 198.39	Volume: 301
Hydrophobic surface: 493.398	Hydrophilic surface: 95.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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.