MMsINC Database Search


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MMsINC code: MMs03362442

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2c(N=C(CC(=O)c3c(cc(cc3C)C)C)C1=O)cccc2

InChI:

InChI=1/C19H17NO3/c1-11-8-12(2)18(13(3)9-11)16(21)10-15-19(22)23-17-7-5-4-6-14(17)20-15/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.425 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -6.15019	SlogP: 3.87636	Reactive groups: 0

Topological Properties
Globularity: 0.0906967	Sterimol/B1: 3.80229	Sterimol/B2: 4.40162	Sterimol/B3: 4.97325
Sterimol/B4: 5.36227	Sterimol/L: 17.0383

Surface and Volume Properties
Accessible surface: 548.122	Positive charged surface: 311.654	Negative charged surface: 236.469	Volume: 300.125
Hydrophobic surface: 467.181	Hydrophilic surface: 80.941

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.