MMsINC Database Search


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MMsINC code: MMs01463890

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6811 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.66154	SlogP: 2.21322	Reactive groups: 1

Topological Properties
Globularity: 0.0591843	Sterimol/B1: 2.55747	Sterimol/B2: 5.02221	Sterimol/B3: 5.27832
Sterimol/B4: 5.55773	Sterimol/L: 17.374

Surface and Volume Properties
Accessible surface: 617.86	Positive charged surface: 362.057	Negative charged surface: 255.803	Volume: 317
Hydrophobic surface: 503.813	Hydrophilic surface: 114.047

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.