MMsINC Database Search


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MMsINC code: MMs00594174

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

Oc1ccc(-c2ccc(NC(=O)C)cc2)c(C(OC)=O)c1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.459 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.42222	SlogP: 2.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0669817	Sterimol/B1: 2.94433	Sterimol/B2: 4.25148	Sterimol/B3: 4.73487
Sterimol/B4: 6.3611	Sterimol/L: 16.7812

Surface and Volume Properties
Accessible surface: 589.002	Positive charged surface: 388.555	Negative charged surface: 196.214	Volume: 310.375
Hydrophobic surface: 440.946	Hydrophilic surface: 148.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.