MMsINC Database Search


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MMsINC code: MMs01470971

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1CCC(OC(=O)c2ccc(OCc3ccccc3)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7233 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.34367	SlogP: 3.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0413381	Sterimol/B1: 3.6093	Sterimol/B2: 3.65271	Sterimol/B3: 3.73396
Sterimol/B4: 5.004	Sterimol/L: 19.2628

Surface and Volume Properties
Accessible surface: 577.39	Positive charged surface: 333.192	Negative charged surface: 244.199	Volume: 293.25
Hydrophobic surface: 472.825	Hydrophilic surface: 104.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.