MMsINC Database Search


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MMsINC code: MMs02479364

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2cc(OC)c3c(Oc4c(cccc4O)C3=O)c2CC1C(C)=C

InChI:

InChI=1/C19H16O5/c1-9(2)13-7-11-14(23-13)8-15(22-3)16-17(21)10-5-4-6-12(20)18(10)24-19(11)16/h4-6,8,13,20H,1,7H2,2-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.09 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.4425	SlogP: 3.61707	Reactive groups: 0

Topological Properties
Globularity: 0.0513882	Sterimol/B1: 2.05584	Sterimol/B2: 4.51562	Sterimol/B3: 4.76526
Sterimol/B4: 8.00688	Sterimol/L: 15.4786

Surface and Volume Properties
Accessible surface: 555.643	Positive charged surface: 362.901	Negative charged surface: 192.742	Volume: 298.375
Hydrophobic surface: 422.109	Hydrophilic surface: 133.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.