MMsINC Database Search


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MMsINC code: MMs00745261

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(CCCOc1ccc(cc1)C(C)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C20H24O4/c1-15(2)17-6-8-18(9-7-17)23-11-4-12-24-19-10-5-16(14-21)13-20(19)22-3/h5-10,13-15H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4184 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.0426	SlogP: 4.479	Reactive groups: 1

Topological Properties
Globularity: 0.0171351	Sterimol/B1: 2.37322	Sterimol/B2: 4.50144	Sterimol/B3: 4.876
Sterimol/B4: 5.97006	Sterimol/L: 19.8352

Surface and Volume Properties
Accessible surface: 646.837	Positive charged surface: 453.687	Negative charged surface: 193.15	Volume: 338.25
Hydrophobic surface: 526.554	Hydrophilic surface: 120.283

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.