MMsINC Database Search


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MMsINC code: MMs01282246

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H17NO3/c1-2-13-9-6-10-15-16(11-20-18(13)15)17(21)12-23-19(22)14-7-4-3-5-8-14/h3-11,20H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6842 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.83145	SlogP: 3.76997	Reactive groups: 0

Topological Properties
Globularity: 0.0116812	Sterimol/B1: 2.12283	Sterimol/B2: 2.90435	Sterimol/B3: 3.55158
Sterimol/B4: 6.15661	Sterimol/L: 18.7011

Surface and Volume Properties
Accessible surface: 570.74	Positive charged surface: 318.07	Negative charged surface: 247.534	Volume: 302
Hydrophobic surface: 440.045	Hydrophilic surface: 130.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.