MMsINC Database Search


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MMsINC code: MMs00745388

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CCCCOc1ccc(cc1)C=O)c1ccc(cc1OC)C

InChI:

InChI=1/C19H22O4/c1-15-5-10-18(19(13-15)21-2)23-12-4-3-11-22-17-8-6-16(14-20)7-9-17/h5-10,13-14H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6155 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.21393	SlogP: 4.05412	Reactive groups: 1

Topological Properties
Globularity: 0.00713322	Sterimol/B1: 2.37603	Sterimol/B2: 2.51213	Sterimol/B3: 2.9169
Sterimol/B4: 7.08247	Sterimol/L: 20.9176

Surface and Volume Properties
Accessible surface: 630.427	Positive charged surface: 434.068	Negative charged surface: 196.359	Volume: 318.5
Hydrophobic surface: 547.727	Hydrophilic surface: 82.7

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.