MMsINC Database Search


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MMsINC code: MMs01440937

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccc(cc1)CC(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C19H17NO5/c1-24-14-8-6-13(7-9-14)12-17(21)25-11-10-20-18(22)15-4-2-3-5-16(15)19(20)23/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.918 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.22265	SlogP: 2.07707	Reactive groups: 1

Topological Properties
Globularity: 0.0595686	Sterimol/B1: 3.3515	Sterimol/B2: 4.18855	Sterimol/B3: 4.3781
Sterimol/B4: 5.4147	Sterimol/L: 18.4731

Surface and Volume Properties
Accessible surface: 607.583	Positive charged surface: 390.534	Negative charged surface: 217.049	Volume: 313.875
Hydrophobic surface: 498.25	Hydrophilic surface: 109.333

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.