MMsINC Database Search


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MMsINC code: MMs03418846

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC)c(CC=C(C)C)c2O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.283 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.40472	SlogP: 4.23127	Reactive groups: 1

Topological Properties
Globularity: 0.0371525	Sterimol/B1: 3.07367	Sterimol/B2: 4.00954	Sterimol/B3: 4.13793
Sterimol/B4: 5.74521	Sterimol/L: 18.1671

Surface and Volume Properties
Accessible surface: 604.833	Positive charged surface: 397.815	Negative charged surface: 207.018	Volume: 339
Hydrophobic surface: 483.138	Hydrophilic surface: 121.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.