MMsINC Database Search


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MMsINC code: MMs02688829

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O1N=C(CC1C(OC)=O)c1c(OC)cc(OC)cc1OC

InChI:

InChI=1/C14H17NO6/c1-17-8-5-10(18-2)13(11(6-8)19-3)9-7-12(21-15-9)14(16)20-4/h5-6,12H,7H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0406 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.50741	SlogP: 1.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0574395	Sterimol/B1: 2.81391	Sterimol/B2: 4.63737	Sterimol/B3: 5.38932
Sterimol/B4: 6.35412	Sterimol/L: 16.3617

Surface and Volume Properties
Accessible surface: 545.307	Positive charged surface: 431.138	Negative charged surface: 114.169	Volume: 270.875
Hydrophobic surface: 442.581	Hydrophilic surface: 102.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.