MMsINC Database Search


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MMsINC code: MMs01663050

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C21H22O5/c1-13-9-15(3)17(10-14(13)2)19(23)12-26-21(24)8-6-16-5-7-18(22)20(11-16)25-4/h5-11,22H,12H2,1-4H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.134 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -5.48187	SlogP: 3.76536	Reactive groups: 0

Topological Properties
Globularity: 0.00590471	Sterimol/B1: 2.36062	Sterimol/B2: 2.52505	Sterimol/B3: 4.01
Sterimol/B4: 5.65834	Sterimol/L: 20.5165

Surface and Volume Properties
Accessible surface: 656.206	Positive charged surface: 412.495	Negative charged surface: 243.711	Volume: 345
Hydrophobic surface: 529.572	Hydrophilic surface: 126.634

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.