MMsINC Database Search


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MMsINC code: MMs03779947

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)c1cc(cc(C)c1O)C

InChI:

InChI=1/C18H18O5/c1-9-7-10(2)15(19)12(8-9)16-11-5-6-13(21-3)17(22-4)14(11)18(20)23-16/h5-8,16,19H,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6612 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.03011	SlogP: 3.38154	Reactive groups: 0

Topological Properties
Globularity: 0.136128	Sterimol/B1: 2.46694	Sterimol/B2: 2.82787	Sterimol/B3: 5.86111
Sterimol/B4: 6.74358	Sterimol/L: 13.5443

Surface and Volume Properties
Accessible surface: 549.052	Positive charged surface: 381.25	Negative charged surface: 167.802	Volume: 296.625
Hydrophobic surface: 450.486	Hydrophilic surface: 98.566

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.