MMsINC Database Search


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MMsINC code: MMs01569842

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(C(OCC(=O)c2ccc(cc2)CC)=O)c(O)cc1

InChI:

InChI=1/C18H18O5/c1-3-12-4-6-13(7-5-12)17(20)11-23-18(21)15-10-14(22-2)8-9-16(15)19/h4-10,19H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5747 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.54343	SlogP: 3.00287	Reactive groups: 0

Topological Properties
Globularity: 0.0125709	Sterimol/B1: 2.03475	Sterimol/B2: 3.60136	Sterimol/B3: 4.83764
Sterimol/B4: 4.98704	Sterimol/L: 19.016

Surface and Volume Properties
Accessible surface: 593.662	Positive charged surface: 381.718	Negative charged surface: 211.944	Volume: 302.125
Hydrophobic surface: 449.729	Hydrophilic surface: 143.933

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

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.