MMsINC Database Search


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MMsINC code: MMs00703988

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)CC

InChI:

InChI=1/C14H17NO6/c1-4-21-8-12(16)15-11-7-9(13(17)19-2)5-6-10(11)14(18)20-3/h5-7H,4,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7472 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.82028	SlogP: 1.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0224509	Sterimol/B1: 2.55306	Sterimol/B2: 3.30912	Sterimol/B3: 4.29553
Sterimol/B4: 9.40071	Sterimol/L: 15.6834

Surface and Volume Properties
Accessible surface: 569.366	Positive charged surface: 430.735	Negative charged surface: 138.631	Volume: 271.75
Hydrophobic surface: 430.396	Hydrophilic surface: 138.97

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.