MMsINC Database Search


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MMsINC code: MMs00630695

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)c1ccc(cc1C)C)cccc2)C

InChI:

InChI=1/C19H17NO3/c1-12-8-9-14(13(2)10-12)18(21)20-11-16(19(22)23-3)15-6-4-5-7-17(15)20/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0536 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.05357	SlogP: 3.73324	Reactive groups: 0

Topological Properties
Globularity: 0.108941	Sterimol/B1: 3.41051	Sterimol/B2: 4.98528	Sterimol/B3: 5.6937
Sterimol/B4: 6.34496	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 558.629	Positive charged surface: 328.154	Negative charged surface: 224.928	Volume: 303.625
Hydrophobic surface: 493.109	Hydrophilic surface: 65.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.