MMsINC Database Search


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MMsINC code: MMs01411963

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CCCCOc1ccccc1C(=O)C)c1ccccc1C(=O)C

InChI:

InChI=1/C20H22O4/c1-15(21)17-9-3-5-11-19(17)23-13-7-8-14-24-20-12-6-4-10-18(20)16(2)22/h3-6,9-12H,7-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5305 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.30806	SlogP: 4.3298	Reactive groups: 0

Topological Properties
Globularity: 0.00785349	Sterimol/B1: 2.37891	Sterimol/B2: 2.38128	Sterimol/B3: 2.7918
Sterimol/B4: 7.52538	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 631.072	Positive charged surface: 398.35	Negative charged surface: 232.722	Volume: 333
Hydrophobic surface: 561.63	Hydrophilic surface: 69.442

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.