MMsINC Database Search


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MMsINC code: MMs00725521

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(OCCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7909 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.67947	SlogP: 4.4975	Reactive groups: 0

Topological Properties
Globularity: 0.0250928	Sterimol/B1: 2.41652	Sterimol/B2: 3.27026	Sterimol/B3: 4.04232
Sterimol/B4: 5.40783	Sterimol/L: 22.4636

Surface and Volume Properties
Accessible surface: 635.918	Positive charged surface: 433.737	Negative charged surface: 202.181	Volume: 321.125
Hydrophobic surface: 556.846	Hydrophilic surface: 79.072

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.