MMsINC Database Search


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MMsINC code: MMs00079951

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.407 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.90499	SlogP: 2.89514	Reactive groups: 0

Topological Properties
Globularity: 0.0178608	Sterimol/B1: 2.78113	Sterimol/B2: 3.14598	Sterimol/B3: 3.30574
Sterimol/B4: 5.06853	Sterimol/L: 18.968

Surface and Volume Properties
Accessible surface: 579.005	Positive charged surface: 329.16	Negative charged surface: 249.845	Volume: 306.625
Hydrophobic surface: 470.065	Hydrophilic surface: 108.94

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.