MMsINC Database Search


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MMsINC code: MMs00590101

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1c(cccc1C)C

InChI:

InChI=1/C19H17NO4/c1-12-6-5-7-13(2)17(12)24-16(21)10-11-20-18(22)14-8-3-4-9-15(14)19(20)23/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6589 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.27809	SlogP: 2.89514	Reactive groups: 0

Topological Properties
Globularity: 0.0240558	Sterimol/B1: 2.24277	Sterimol/B2: 2.52122	Sterimol/B3: 3.5794
Sterimol/B4: 7.25804	Sterimol/L: 17.9696

Surface and Volume Properties
Accessible surface: 577.844	Positive charged surface: 319.897	Negative charged surface: 257.946	Volume: 308.625
Hydrophobic surface: 479.345	Hydrophilic surface: 98.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.