MMsINC Database Search


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MMsINC code: MMs00647314

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C19H17NO6/c1-24-13-6-8-14(9-7-13)26-12-17(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)=76.0713 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.238	SlogP: 1.9134	Reactive groups: 1

Topological Properties
Globularity: 0.0525419	Sterimol/B1: 3.29035	Sterimol/B2: 3.73645	Sterimol/B3: 4.0178
Sterimol/B4: 7.50987	Sterimol/L: 17.4442

Surface and Volume Properties
Accessible surface: 629.345	Positive charged surface: 395.787	Negative charged surface: 233.558	Volume: 323.625
Hydrophobic surface: 504.444	Hydrophilic surface: 124.901

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