MMsINC Database Search


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MMsINC code: MMs01234354

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(cc(CCC)c(O)c2)C(=O)C(c2cc3OCCOc3cc2)=C1C

InChI:

InChI=1/C21H20O5/c1-3-4-13-9-15-18(11-16(13)22)26-12(2)20(21(15)23)14-5-6-17-19(10-14)25-8-7-24-17/h5-6,9-11,22H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0135 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.644	SlogP: 4.12217	Reactive groups: 1

Topological Properties
Globularity: 0.0372871	Sterimol/B1: 2.35578	Sterimol/B2: 2.85251	Sterimol/B3: 3.69211
Sterimol/B4: 7.46876	Sterimol/L: 18.4278

Surface and Volume Properties
Accessible surface: 609.493	Positive charged surface: 410.543	Negative charged surface: 198.95	Volume: 332.875
Hydrophobic surface: 494.888	Hydrophilic surface: 114.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.