MMsINC Database Search


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MMsINC code: MMs01451136

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H20O5/c1-23-18-11-16(12-19(24-2)20(18)25-3)21(22)26-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.099 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.56353	SlogP: 4.489	Reactive groups: 0

Topological Properties
Globularity: 0.0126743	Sterimol/B1: 2.02508	Sterimol/B2: 2.46233	Sterimol/B3: 3.128
Sterimol/B4: 9.14772	Sterimol/L: 18.3184

Surface and Volume Properties
Accessible surface: 627.499	Positive charged surface: 425.732	Negative charged surface: 190.695	Volume: 340.5
Hydrophobic surface: 564.553	Hydrophilic surface: 62.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.