MMsINC Database Search


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MMsINC code: MMs02381898

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1CC2OC2c2ccc(Oc3cc(CCC1=O)ccc3O)cc2

InChI:

InChI=1/C18H16O5/c19-14-7-1-11-2-8-17(20)21-10-16-18(23-16)12-3-5-13(6-4-12)22-15(14)9-11/h1,3-7,9,16,18-19H,2,8,10H2/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.272 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.54464	SlogP: 3.20927	Reactive groups: 1

Topological Properties
Globularity: 0.134723	Sterimol/B1: 2.40583	Sterimol/B2: 2.47872	Sterimol/B3: 4.79773
Sterimol/B4: 6.51182	Sterimol/L: 13.4404

Surface and Volume Properties
Accessible surface: 482.533	Positive charged surface: 302.294	Negative charged surface: 180.238	Volume: 286
Hydrophobic surface: 377.262	Hydrophilic surface: 105.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.