MMsINC Database Search


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MMsINC code: MMs01634310

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(CC)c1ccc(cc1COC(=O)c1ccc(O)cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4774 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.86242	SlogP: 3.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0110626	Sterimol/B1: 1.969	Sterimol/B2: 2.41974	Sterimol/B3: 2.43158
Sterimol/B4: 10.4224	Sterimol/L: 16.2993

Surface and Volume Properties
Accessible surface: 587.67	Positive charged surface: 346.514	Negative charged surface: 241.157	Volume: 303.75
Hydrophobic surface: 429.693	Hydrophilic surface: 157.977

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.