MMsINC Database Search


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MMsINC code: MMs00765807

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CCOc1cc(C)c(cc1)C)c1ccc(cc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.21 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.28431	SlogP: 3.58234	Reactive groups: 1

Topological Properties
Globularity: 0.0507131	Sterimol/B1: 2.83472	Sterimol/B2: 4.28212	Sterimol/B3: 4.51719
Sterimol/B4: 5.08584	Sterimol/L: 18.0339

Surface and Volume Properties
Accessible surface: 588.724	Positive charged surface: 402.071	Negative charged surface: 186.652	Volume: 300.625
Hydrophobic surface: 509.73	Hydrophilic surface: 78.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.