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MMsINC code: MMs01325911

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCC)c1cc(O)c(cc1)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C18H17NO3/c1-2-9-22-13-8-7-12(17(20)11-13)10-15-14-5-3-4-6-16(14)19-18(15)21/h3-8,10-11,20H,2,9H2,1H3,(H,19,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9344 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.21009	SlogP: 3.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0233786	Sterimol/B1: 2.54541	Sterimol/B2: 2.73847	Sterimol/B3: 3.21994
Sterimol/B4: 6.79968	Sterimol/L: 18.2787

Surface and Volume Properties
Accessible surface: 547.359	Positive charged surface: 349.257	Negative charged surface: 198.102	Volume: 288
Hydrophobic surface: 413.399	Hydrophilic surface: 133.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.