MMsINC Database Search


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MMsINC code: MMs00594275

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(ccc(OCC)c2)C(=O)C(Oc2ccc(cc2)CCC)=C1C

InChI:

InChI=1/C21H22O4/c1-4-6-15-7-9-16(10-8-15)25-21-14(3)24-19-13-17(23-5-2)11-12-18(19)20(21)22/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4545 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -6.48864	SlogP: 4.92337	Reactive groups: 1

Topological Properties
Globularity: 0.0510169	Sterimol/B1: 2.3434	Sterimol/B2: 2.85512	Sterimol/B3: 4.60507
Sterimol/B4: 8.27322	Sterimol/L: 19.4837

Surface and Volume Properties
Accessible surface: 630.699	Positive charged surface: 400.437	Negative charged surface: 230.263	Volume: 337.25
Hydrophobic surface: 542.735	Hydrophilic surface: 87.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.