MMsINC Database Search


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MMsINC code: MMs00837301

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C)C)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H17NO6/c1-11(2)24-17(21)14-5-4-6-15(19-14)18(22)25-13-9-7-12(8-10-13)16(20)23-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.122 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.96452	SlogP: 2.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0485079	Sterimol/B1: 2.12979	Sterimol/B2: 2.84409	Sterimol/B3: 4.90787
Sterimol/B4: 8.78372	Sterimol/L: 17.6448

Surface and Volume Properties
Accessible surface: 637.56	Positive charged surface: 394.685	Negative charged surface: 242.875	Volume: 318.5
Hydrophobic surface: 463.445	Hydrophilic surface: 174.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.