MMsINC Database Search


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MMsINC code: MMs02189171

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(CC(O)C1c1ccc(OC)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.08 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.33563	SlogP: 2.84497	Reactive groups: 0

Topological Properties
Globularity: 0.0517223	Sterimol/B1: 2.90354	Sterimol/B2: 3.89483	Sterimol/B3: 4.35063
Sterimol/B4: 5.5923	Sterimol/L: 16.8128

Surface and Volume Properties
Accessible surface: 572.193	Positive charged surface: 444.573	Negative charged surface: 127.619	Volume: 302.5
Hydrophobic surface: 506.768	Hydrophilic surface: 65.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.