MMsINC Database Search


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MMsINC code: MMs03218733

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C(COCc1ccccc1)COC(=O)C)C(=O)C

InChI:

InChI=1/C14H18O5/c1-11(15)18-10-14(19-12(2)16)9-17-8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3496 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.33214	SlogP: 1.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0698761	Sterimol/B1: 2.99166	Sterimol/B2: 3.93843	Sterimol/B3: 4.16239
Sterimol/B4: 5.29663	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 546.579	Positive charged surface: 356.248	Negative charged surface: 190.331	Volume: 259
Hydrophobic surface: 461.877	Hydrophilic surface: 84.702

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.