MMsINC Database Search


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MMsINC code: MMs01927607

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O\1c2c(ccc(OCC=C(C)C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C19H17NO3/c1-13(2)7-10-22-15-3-4-16-17(12-15)23-18(19(16)21)11-14-5-8-20-9-6-14/h3-9,11-12H,10H2,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.035 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.49776	SlogP: 4.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0152719	Sterimol/B1: 2.25427	Sterimol/B2: 3.86123	Sterimol/B3: 4.76702
Sterimol/B4: 5.45294	Sterimol/L: 19.0716

Surface and Volume Properties
Accessible surface: 577.798	Positive charged surface: 371.688	Negative charged surface: 206.11	Volume: 303.125
Hydrophobic surface: 491.806	Hydrophilic surface: 85.992

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.