MMsINC Database Search


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MMsINC code: MMs03214991

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

Oc1cc(O)c(cc1CC=C(C)C)C(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.874 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -4.33467	SlogP: 3.91377	Reactive groups: 1

Topological Properties
Globularity: 0.0367219	Sterimol/B1: 2.25459	Sterimol/B2: 3.0769	Sterimol/B3: 4.89356
Sterimol/B4: 8.05439	Sterimol/L: 17.3973

Surface and Volume Properties
Accessible surface: 609.152	Positive charged surface: 371.138	Negative charged surface: 238.014	Volume: 328.125
Hydrophobic surface: 401.718	Hydrophilic surface: 207.434

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.