MMsINC Database Search


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MMsINC code: MMs00735920

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(C=C(C(Oc3ccc(cc3)C(C)(C)C)=O)C1=O)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.028 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.99105	SlogP: 3.9007	Reactive groups: 0

Topological Properties
Globularity: 0.0318677	Sterimol/B1: 2.41339	Sterimol/B2: 4.16155	Sterimol/B3: 4.17857
Sterimol/B4: 4.81765	Sterimol/L: 20.1726

Surface and Volume Properties
Accessible surface: 617.661	Positive charged surface: 385.453	Negative charged surface: 232.208	Volume: 336.875
Hydrophobic surface: 468.554	Hydrophilic surface: 149.107

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.