MMsINC Database Search


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MMsINC code: MMs02893696

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OC)=O

InChI:

InChI=1/C18H19NO5/c1-23-17(21)16(11-13-7-9-15(20)10-8-13)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4938 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.48342	SlogP: 2.66907	Reactive groups: 0

Topological Properties
Globularity: 0.067159	Sterimol/B1: 2.02212	Sterimol/B2: 3.45482	Sterimol/B3: 3.5115
Sterimol/B4: 11.6081	Sterimol/L: 14.9004

Surface and Volume Properties
Accessible surface: 620.135	Positive charged surface: 389.841	Negative charged surface: 230.294	Volume: 315.125
Hydrophobic surface: 487.909	Hydrophilic surface: 132.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.